HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11567",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11565",
"results": [
{
"id": "mp-776014",
"created_at": "2022-09-04T14:48:20.020404Z",
"structure_string": "K2 V10 Co2 H32 O44\n1.0\n8.885159 0.000000 0.000000\n3.509750 10.223099 0.000000\n2.824675 3.851309 10.138892\nK V Co H O\n2 10 2 32 44\ndirect\n0.320165 0.915864 0.779944 K\n0.679835 0.084136 0.220056 K\n0.384243 0.783577 0.448631 V\n0.696747 0.733947 0.245517 V\n0.350694 0.555820 0.725767 V\n0.673282 0.503717 0.522431 V\n0.366020 0.725064 0.197157 V\n0.633980 0.274936 0.802843 V\n0.326718 0.496283 0.477569 V\n0.649306 0.444180 0.274233 V\n0.303253 0.266053 0.754483 V\n0.615757 0.216423 0.551369 V\n0.774658 0.728178 0.792983 Co\n0.225342 0.271822 0.207017 Co\n0.648224 0.989012 0.816847 H\n0.952160 0.892348 0.837730 H\n0.947451 0.936577 0.655627 H\n0.608177 0.871032 0.958761 H\n0.972479 0.708240 0.957203 H\n0.961177 0.840739 0.575733 H\n0.674900 0.899286 0.558471 H\n0.607056 0.762509 0.601275 H\n0.564378 0.600664 0.999065 H\n0.915667 0.756556 0.418636 H\n0.576862 0.553787 0.877089 H\n0.067408 0.984502 0.117615 H\n0.863939 0.495626 0.711712 H\n0.053294 0.831603 0.364680 H\n0.984344 0.486751 0.248790 H\n0.874348 0.597324 0.036749 H\n0.125652 0.402676 0.963251 H\n0.015656 0.513249 0.751210 H\n0.946706 0.168397 0.635320 H\n0.136061 0.504374 0.288288 H\n0.932592 0.015498 0.882385 H\n0.423138 0.446213 0.122911 H\n0.084333 0.243444 0.581364 H\n0.435622 0.399336 0.000935 H\n0.392944 0.237491 0.398725 H\n0.325100 0.100714 0.441529 H\n0.038823 0.159261 0.424267 H\n0.027521 0.291760 0.042797 H\n0.391823 0.128968 0.041239 H\n0.052549 0.063423 0.344373 H\n0.047840 0.107652 0.162270 H\n0.351776 0.010988 0.183153 H\n0.009232 0.930865 0.871791 O\n0.641737 0.891298 0.862364 O\n0.943189 0.843793 0.665974 O\n0.921398 0.646926 0.945696 O\n0.942632 0.840577 0.411412 O\n0.635530 0.824447 0.633559 O\n0.292536 0.905729 0.512088 O\n0.595800 0.625507 0.901682 O\n0.561336 0.841898 0.345373 O\n0.904603 0.559747 0.730640 O\n0.828868 0.822765 0.162235 O\n0.262876 0.675946 0.789960 O\n0.278689 0.837128 0.304114 O\n0.521777 0.647069 0.589708 O\n0.544361 0.800296 0.130522 O\n0.792882 0.612981 0.414365 O\n0.260766 0.637681 0.553605 O\n0.505852 0.441178 0.837682 O\n0.256854 0.808286 0.078056 O\n0.514665 0.595502 0.381192 O\n0.763106 0.405966 0.666086 O\n0.781909 0.565246 0.204293 O\n0.218091 0.434754 0.795707 O\n0.236894 0.594034 0.333914 O\n0.485335 0.404498 0.618808 O\n0.743146 0.191714 0.921944 O\n0.494148 0.558822 0.162318 O\n0.739234 0.362319 0.446395 O\n0.207118 0.387019 0.585635 O\n0.455639 0.199704 0.869478 O\n0.478223 0.352931 0.410292 O\n0.721311 0.162872 0.695886 O\n0.737124 0.324054 0.210040 O\n0.171132 0.177235 0.837765 O\n0.095397 0.440253 0.269360 O\n0.438664 0.158102 0.654627 O\n0.404200 0.374493 0.098318 O\n0.707464 0.094271 0.487912 O\n0.364470 0.175553 0.366441 O\n0.057368 0.159423 0.588588 O\n0.078602 0.353074 0.054304 O\n0.056811 0.156207 0.334026 O\n0.358263 0.108702 0.137636 O\n0.990768 0.069135 0.128209 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"K",
"V",
"Co",
"H",
"O"
],
"chemical_system": "Co-H-K-O-V",
"density": 2.599485723242754,
"density_atomic": 0.09772467663909033,
"volume": 920.9546973727164,
"volume_molar": 6.162354245735222,
"formula_full": "K2 V10 Co2 H32 O44",
"formula_reduced": "KV5Co(H8O11)2",
"formula_anonymous": "ABC5D16E22",
"energy": -585.04052674,
"energy_per_atom": -6.5004502971111116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.53652674,
"band_gap": 2.0525,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.866000Z",
"spacegroup": 2
},
{
"id": "mp-757819",
"created_at": "2022-09-04T14:40:19.430223Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.418997 0.000000 0.000000\n0.000000 8.537772 0.000000\n0.000000 8.111377 15.169438\nLi Ni P O\n12 12 12 48\ndirect\n0.978796 0.295531 0.932861 Li\n0.028185 0.642126 0.585625 Li\n0.063303 0.001299 0.243141 Li\n0.563303 0.998701 0.256859 Li\n0.528185 0.357874 0.914375 Li\n0.478796 0.704469 0.567139 Li\n0.521204 0.295531 0.432861 Li\n0.471815 0.642126 0.085625 Li\n0.436697 0.001299 0.743141 Li\n0.936697 0.998701 0.756859 Li\n0.971815 0.357874 0.414375 Li\n0.021204 0.704469 0.067139 Li\n0.688944 0.646813 0.405249 Ni\n0.814126 0.327703 0.762063 Ni\n0.680221 0.001770 0.079100 Ni\n0.180221 0.998230 0.420900 Ni\n0.314126 0.672297 0.737937 Ni\n0.188944 0.353187 0.094751 Ni\n0.811056 0.646813 0.905249 Ni\n0.685874 0.327703 0.262063 Ni\n0.819779 0.001770 0.579100 Ni\n0.319779 0.998230 0.920900 Ni\n0.185874 0.672297 0.237937 Ni\n0.311056 0.353187 0.594751 Ni\n0.264905 0.657169 0.405907 P\n0.227085 0.308322 0.767097 P\n0.260389 0.029716 0.077812 P\n0.760389 0.970284 0.422188 P\n0.727085 0.691678 0.732903 P\n0.764905 0.342831 0.094093 P\n0.235095 0.657169 0.905907 P\n0.272915 0.308322 0.267097 P\n0.239611 0.029716 0.577812 P\n0.739611 0.970284 0.922188 P\n0.772915 0.691678 0.232903 P\n0.735095 0.342831 0.594093 P\n0.442715 0.579584 0.389905 O\n0.886620 0.401927 0.637866 O\n0.383938 0.255198 0.834925 O\n0.226957 0.584111 0.505914 O\n0.787220 0.099671 0.959944 O\n0.760709 0.804994 0.282008 O\n0.260991 0.922982 0.180268 O\n0.050832 0.267432 0.822182 O\n0.446323 0.118733 0.040702 O\n0.232002 0.507156 0.694564 O\n0.125417 0.187268 0.045920 O\n0.269876 0.863346 0.361314 O\n0.769876 0.136654 0.138686 O\n0.625417 0.812732 0.454080 O\n0.732002 0.492844 0.805436 O\n0.946323 0.881267 0.459298 O\n0.550832 0.732568 0.677818 O\n0.760991 0.077018 0.319732 O\n0.260709 0.195006 0.217992 O\n0.287220 0.900329 0.540056 O\n0.726957 0.415889 0.994086 O\n0.883938 0.744802 0.665075 O\n0.386620 0.598073 0.862134 O\n0.942715 0.420416 0.110095 O\n0.057285 0.579584 0.889905 O\n0.613380 0.401927 0.137866 O\n0.116062 0.255198 0.334925 O\n0.273043 0.584111 0.005914 O\n0.712780 0.099671 0.459944 O\n0.739291 0.804994 0.782008 O\n0.239009 0.922982 0.680268 O\n0.449168 0.267432 0.322182 O\n0.053677 0.118733 0.540702 O\n0.267998 0.507156 0.194564 O\n0.374583 0.187268 0.545920 O\n0.230124 0.863346 0.861314 O\n0.730124 0.136654 0.638686 O\n0.767998 0.492844 0.305436 O\n0.874583 0.812732 0.954080 O\n0.553677 0.881267 0.959298 O\n0.949168 0.732568 0.177818 O\n0.739009 0.077018 0.819732 O\n0.239291 0.195006 0.717992 O\n0.212780 0.900329 0.040056 O\n0.773043 0.415889 0.494086 O\n0.616062 0.744802 0.165075 O\n0.113380 0.598073 0.362134 O\n0.557285 0.420416 0.610095 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.3306747618049815,
"density_atomic": 0.08742186082844543,
"volume": 960.858064607428,
"volume_molar": 6.888598232675125,
"formula_full": "Li12 Ni12 P12 O48",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -585.08760405,
"energy_per_atom": -6.9653286196428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.61960405,
"band_gap": 3.391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.595000Z",
"spacegroup": 14
},
{
"id": "mp-773084",
"created_at": "2022-09-04T14:46:39.386354Z",
"structure_string": "Ba6 Li2 Ti7 Nb9 O42\n1.0\n8.061972 4.666846 0.000000\n-8.061972 4.666846 0.000000\n0.000000 0.017506 11.791628\nBa Li Ti Nb O\n6 2 7 9 42\ndirect\n0.402860 0.402860 0.754623 Ba\n0.588787 0.588787 0.248198 Ba\n0.593533 0.999732 0.754021 Ba\n0.404723 0.004720 0.249780 Ba\n0.004720 0.404723 0.249780 Ba\n0.999732 0.593533 0.754021 Ba\n0.999472 0.999472 0.765535 Li\n0.005048 0.005048 0.257719 Li\n0.252243 0.252243 0.088104 Ti\n0.249253 0.249253 0.405259 Ti\n0.750239 0.750239 0.910584 Ti\n0.750384 0.999200 0.409756 Ti\n0.003474 0.250099 0.913448 Ti\n0.250099 0.003474 0.913448 Ti\n0.999200 0.750384 0.409756 Ti\n0.746474 0.746474 0.589539 Nb\n0.333145 0.662522 0.994542 Nb\n0.333192 0.666989 0.491479 Nb\n0.750110 0.001492 0.088795 Nb\n0.001361 0.252193 0.590178 Nb\n0.252193 0.001361 0.590178 Nb\n0.662522 0.333145 0.994542 Nb\n0.666989 0.333192 0.491479 Nb\n0.001492 0.750110 0.088795 Nb\n0.199337 0.199337 0.926098 O\n0.204298 0.204298 0.574145 O\n0.206848 0.206848 0.248745 O\n0.311476 0.479934 0.398707 O\n0.313193 0.480251 0.098056 O\n0.798360 0.798360 0.750398 O\n0.799541 0.799541 0.423323 O\n0.794734 0.794734 0.074890 O\n0.167657 0.480242 0.897308 O\n0.168422 0.484150 0.601602 O\n0.520686 0.688684 0.898973 O\n0.515217 0.684191 0.601761 O\n0.516162 0.830571 0.101149 O\n0.520653 0.832618 0.399002 O\n0.167047 0.688234 0.398956 O\n0.168077 0.682692 0.102918 O\n0.802545 0.999427 0.923375 O\n0.795281 0.000086 0.574329 O\n0.800127 0.000472 0.250413 O\n0.310629 0.832462 0.902776 O\n0.315250 0.831369 0.601367 O\n0.000243 0.198792 0.423224 O\n0.000191 0.203001 0.074822 O\n0.001521 0.201921 0.750736 O\n0.682692 0.168077 0.102918 O\n0.688234 0.167047 0.398956 O\n0.201921 0.001521 0.750736 O\n0.198792 0.000243 0.423224 O\n0.203001 0.000191 0.074822 O\n0.832462 0.310629 0.902776 O\n0.831369 0.315250 0.601367 O\n0.484150 0.168422 0.601602 O\n0.480242 0.167657 0.897308 O\n0.479934 0.311476 0.398707 O\n0.480251 0.313193 0.098056 O\n0.832618 0.520653 0.399002 O\n0.830571 0.516162 0.101149 O\n0.684191 0.515217 0.601761 O\n0.688683 0.520686 0.898973 O\n0.000472 0.800127 0.250413 O\n0.000086 0.795281 0.574329 O\n0.999427 0.802545 0.923375 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Li-Nb-O-Ti",
"density": 5.017469206344571,
"density_atomic": 0.07438329536198403,
"volume": 887.2959940644337,
"volume_molar": 8.096092987939612,
"formula_full": "Ba6 Li2 Ti7 Nb9 O42",
"formula_reduced": "Ba6Li2Ti7Nb9O42",
"formula_anonymous": "A2B6C7D9E42",
"energy": -585.0952856800001,
"energy_per_atom": -8.865080086060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.24128568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6298076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.099000Z",
"spacegroup": 8
},
{
"id": "mp-768944",
"created_at": "2022-09-04T14:45:31.226726Z",
"structure_string": "Li8 V8 B16 O40\n1.0\n10.849007 0.000000 0.000000\n0.000000 5.480495 0.000000\n0.000000 2.277413 11.875903\nLi V B O\n8 8 16 40\ndirect\n0.625940 0.365640 0.057492 Li\n0.874060 0.865640 0.057492 Li\n0.115089 0.125397 0.442488 Li\n0.384911 0.625397 0.442488 Li\n0.615089 0.374603 0.557512 Li\n0.884911 0.874603 0.557512 Li\n0.125940 0.134360 0.942508 Li\n0.374060 0.634360 0.942508 Li\n0.376033 0.273243 0.238992 V\n0.874173 0.255573 0.258386 V\n0.123967 0.773243 0.238992 V\n0.625827 0.755573 0.258386 V\n0.374173 0.244427 0.741614 V\n0.876033 0.226757 0.761008 V\n0.125827 0.744427 0.741614 V\n0.623967 0.726757 0.761008 V\n0.369742 0.141309 0.004450 B\n0.130258 0.641309 0.004450 B\n0.118827 0.307911 0.168205 B\n0.381173 0.807911 0.168205 B\n0.627681 0.206479 0.333177 B\n0.872319 0.706479 0.333177 B\n0.386859 0.153648 0.509006 B\n0.886859 0.346352 0.490994 B\n0.113141 0.653648 0.509006 B\n0.613141 0.846352 0.490994 B\n0.127681 0.293521 0.666823 B\n0.372319 0.793521 0.666823 B\n0.618827 0.192089 0.831795 B\n0.881173 0.692089 0.831795 B\n0.869742 0.358691 0.995550 B\n0.630258 0.858691 0.995550 B\n0.393124 0.319841 0.066108 O\n0.109561 0.384556 0.052085 O\n0.821155 0.311127 0.101033 O\n0.106876 0.819841 0.066108 O\n0.390439 0.884556 0.052085 O\n0.678845 0.811127 0.101033 O\n0.047377 0.113291 0.221107 O\n0.556175 0.107882 0.257140 O\n0.196360 0.435253 0.227884 O\n0.452623 0.613291 0.221107 O\n0.701346 0.409158 0.295687 O\n0.943825 0.607882 0.257140 O\n0.303640 0.935253 0.227884 O\n0.798654 0.909158 0.295687 O\n0.352741 0.246398 0.401332 O\n0.628630 0.106311 0.449138 O\n0.928154 0.192871 0.422106 O\n0.147259 0.746398 0.401332 O\n0.871370 0.606311 0.449138 O\n0.571846 0.692871 0.422106 O\n0.428154 0.307129 0.577894 O\n0.128630 0.393689 0.550862 O\n0.852741 0.253602 0.598668 O\n0.071846 0.807129 0.577894 O\n0.371370 0.893689 0.550862 O\n0.647259 0.753602 0.598668 O\n0.201346 0.090842 0.704313 O\n0.696360 0.064747 0.772116 O\n0.056175 0.392118 0.742860 O\n0.298654 0.590842 0.704313 O\n0.547377 0.386709 0.778893 O\n0.803640 0.564747 0.772116 O\n0.443825 0.892118 0.742860 O\n0.952623 0.886709 0.778893 O\n0.321155 0.188873 0.898967 O\n0.609561 0.115444 0.947915 O\n0.893124 0.180159 0.933892 O\n0.178845 0.688873 0.898967 O\n0.890439 0.615444 0.947915 O\n0.606876 0.680159 0.933892 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.000733585493102,
"density_atomic": 0.10196616356090359,
"volume": 706.1165928538144,
"volume_molar": 5.906018771024001,
"formula_full": "Li8 V8 B16 O40",
"formula_reduced": "LiVB2O5",
"formula_anonymous": "ABC2D5",
"energy": -585.13214346,
"energy_per_atom": -8.126835325833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.05214346,
"band_gap": 2.1161000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0007154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.381000Z",
"spacegroup": 14
},
{
"id": "mp-562105",
"created_at": "2022-09-04T14:46:16.772708Z",
"structure_string": "Rb10 Ce2 Co4 N24 O48\n1.0\n10.806621 0.000000 0.000000\n0.000000 10.806621 0.000000\n0.000000 0.000000 10.806621\nRb Ce Co N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 Rb\n0.250000 0.750000 0.250000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.750000 0.250000 0.250000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.254664 0.254691 0.436165 N\n0.563835 0.745336 0.254691 N\n0.436165 0.745336 0.745309 N\n0.254691 0.563835 0.745336 N\n0.745336 0.745309 0.436165 N\n0.754691 0.063835 0.754664 N\n0.063835 0.754664 0.754691 N\n0.563835 0.254664 0.745309 N\n0.254691 0.436165 0.254664 N\n0.754664 0.245309 0.936165 N\n0.745309 0.563835 0.254664 N\n0.245336 0.245309 0.063835 N\n0.254664 0.745309 0.563835 N\n0.754691 0.936165 0.245336 N\n0.436165 0.254664 0.254691 N\n0.245309 0.936165 0.754664 N\n0.245309 0.063835 0.245336 N\n0.936165 0.754664 0.245309 N\n0.745309 0.436165 0.745336 N\n0.745336 0.254691 0.563835 N\n0.245336 0.754691 0.936165 N\n0.754664 0.754691 0.063835 N\n0.936165 0.245336 0.754691 N\n0.063835 0.245336 0.245309 N\n0.262622 0.995211 0.656400 O\n0.762622 0.495211 0.843600 O\n0.156400 0.762622 0.504789 O\n0.004789 0.343600 0.262622 O\n0.656400 0.262622 0.995211 O\n0.997175 0.850943 0.215133 O\n0.149057 0.215133 0.002825 O\n0.715133 0.502825 0.350943 O\n0.343600 0.737378 0.995211 O\n0.784867 0.997175 0.149057 O\n0.843600 0.762622 0.495211 O\n0.149057 0.784867 0.997175 O\n0.504789 0.156400 0.762622 O\n0.649057 0.715133 0.497175 O\n0.784867 0.002825 0.850943 O\n0.656400 0.737378 0.004789 O\n0.649057 0.284867 0.502825 O\n0.995211 0.656400 0.262622 O\n0.843600 0.237378 0.504789 O\n0.850943 0.784867 0.002825 O\n0.284867 0.502825 0.649057 O\n0.995211 0.343600 0.737378 O\n0.997175 0.149057 0.784867 O\n0.504789 0.843600 0.237378 O\n0.762622 0.504789 0.156400 O\n0.002825 0.149057 0.215133 O\n0.156400 0.237378 0.495211 O\n0.737378 0.995211 0.343600 O\n0.343600 0.262622 0.004789 O\n0.284867 0.497175 0.350943 O\n0.502825 0.350943 0.715133 O\n0.350943 0.715133 0.502825 O\n0.004789 0.656400 0.737378 O\n0.497175 0.649057 0.715133 O\n0.495211 0.843600 0.762622 O\n0.262622 0.004789 0.343600 O\n0.502825 0.649057 0.284867 O\n0.495211 0.156400 0.237378 O\n0.737378 0.004789 0.656400 O\n0.237378 0.504789 0.843600 O\n0.850943 0.215133 0.997175 O\n0.002825 0.850943 0.784867 O\n0.215133 0.002825 0.149057 O\n0.350943 0.284867 0.497175 O\n0.237378 0.495211 0.156400 O\n0.715133 0.497175 0.649057 O\n0.497175 0.350943 0.284867 O\n0.215133 0.997175 0.850943 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"Co",
"N",
"O"
],
"chemical_system": "Ce-Co-N-O-Rb",
"density": 3.2562295814192193,
"density_atomic": 0.06972891547651844,
"volume": 1262.0302409498172,
"volume_molar": 8.636504266336951,
"formula_full": "Rb10 Ce2 Co4 N24 O48",
"formula_reduced": "Rb5CeCo2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -585.15646522,
"energy_per_atom": -6.649505286590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.62846522,
"band_gap": 0.1706999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.005996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.697000Z",
"spacegroup": 201
},
{
"id": "mp-765054",
"created_at": "2022-09-04T14:48:28.464824Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n5.501318 0.000000 0.000000\n0.000000 8.108965 0.000000\n0.000000 0.000000 19.898329\nLi Ni P O\n12 12 12 48\ndirect\n0.693584 0.270825 0.975275 Li\n0.314352 0.748717 0.178768 Li\n0.713400 0.257056 0.159509 Li\n0.213400 0.757056 0.340491 Li\n0.814352 0.248717 0.321232 Li\n0.193584 0.770825 0.524725 Li\n0.693584 0.229175 0.475275 Li\n0.314352 0.751283 0.678768 Li\n0.713400 0.242944 0.659509 Li\n0.213400 0.742944 0.840491 Li\n0.814352 0.251283 0.821232 Li\n0.193584 0.729175 0.024725 Li\n0.752547 0.983273 0.062319 Ni\n0.190706 0.422760 0.089226 Ni\n0.764018 0.560841 0.240980 Ni\n0.264018 0.060841 0.259020 Ni\n0.690706 0.922760 0.410774 Ni\n0.252547 0.483273 0.437681 Ni\n0.752547 0.516727 0.562319 Ni\n0.190706 0.077240 0.589226 Ni\n0.764018 0.939159 0.740980 Ni\n0.264018 0.439159 0.759020 Ni\n0.690706 0.577240 0.910774 Ni\n0.252547 0.016727 0.937681 Ni\n0.694820 0.590983 0.070504 P\n0.264511 0.089807 0.095217 P\n0.745866 0.938361 0.234334 P\n0.245866 0.438361 0.265666 P\n0.764511 0.589807 0.404783 P\n0.194820 0.090983 0.429496 P\n0.694820 0.909017 0.570504 P\n0.264511 0.410193 0.595217 P\n0.745866 0.561639 0.734334 P\n0.245866 0.061639 0.765666 P\n0.764511 0.910193 0.904783 P\n0.194820 0.409017 0.929496 P\n0.666015 0.497992 0.003839 O\n0.350702 0.968460 0.037967 O\n0.442600 0.239377 0.096703 O\n0.015384 0.167912 0.076594 O\n0.843445 0.750944 0.059194 O\n0.435106 0.624213 0.099835 O\n0.843259 0.483007 0.121029 O\n0.262678 0.992739 0.160598 O\n0.759147 0.995543 0.161411 O\n0.116550 0.580052 0.226715 O\n0.493529 0.407711 0.231668 O\n0.091624 0.277106 0.258033 O\n0.591624 0.777106 0.241967 O\n0.993529 0.907711 0.268332 O\n0.616550 0.080052 0.273285 O\n0.259147 0.495543 0.338589 O\n0.762678 0.492739 0.339402 O\n0.343259 0.983007 0.378971 O\n0.935106 0.124213 0.400165 O\n0.343445 0.250944 0.440806 O\n0.515384 0.667912 0.423406 O\n0.942600 0.739377 0.403297 O\n0.850702 0.468460 0.462033 O\n0.166015 0.997992 0.496161 O\n0.666015 0.002008 0.503839 O\n0.350702 0.531540 0.537967 O\n0.442600 0.260623 0.596703 O\n0.015384 0.332088 0.576594 O\n0.843445 0.749056 0.559194 O\n0.435106 0.875787 0.599835 O\n0.843259 0.016993 0.621029 O\n0.262678 0.507261 0.660598 O\n0.759147 0.504457 0.661411 O\n0.116550 0.919948 0.726715 O\n0.493529 0.092289 0.731668 O\n0.091624 0.222894 0.758033 O\n0.591624 0.722894 0.741967 O\n0.993529 0.592289 0.768332 O\n0.616550 0.419948 0.773285 O\n0.259147 0.004457 0.838589 O\n0.762678 0.007261 0.839402 O\n0.343259 0.516993 0.878971 O\n0.935106 0.375787 0.900165 O\n0.343445 0.249056 0.940806 O\n0.515384 0.832088 0.923406 O\n0.942600 0.760623 0.903297 O\n0.850702 0.031540 0.962033 O\n0.166015 0.502008 0.996161 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.6053105784860695,
"density_atomic": 0.09463036236685123,
"volume": 887.6643595039744,
"volume_molar": 6.363856810200212,
"formula_full": "Li12 Ni12 P12 O48",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -585.15905326,
"energy_per_atom": -6.96617920547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.69105326,
"band_gap": 2.4464,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0385857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.005000Z",
"spacegroup": 33
},
{
"id": "mp-1096911",
"created_at": "2022-09-04T14:43:57.494193Z",
"structure_string": "Cr22 N44\n1.0\n16.778028 5.230448 0.000000\n-16.778028 5.230448 0.000000\n0.000000 0.194599 7.988613\nCr N\n22 44\ndirect\n0.917674 0.082326 0.000000 Cr\n0.082326 0.917674 0.000000 Cr\n0.041316 0.346762 0.164654 Cr\n0.346762 0.041316 0.164654 Cr\n0.958684 0.653238 0.835346 Cr\n0.653238 0.958684 0.835346 Cr\n0.764280 0.221806 0.285867 Cr\n0.221806 0.764280 0.285867 Cr\n0.235720 0.778194 0.714133 Cr\n0.778194 0.235720 0.714133 Cr\n0.826606 0.924862 0.367746 Cr\n0.924862 0.826606 0.367746 Cr\n0.173394 0.075138 0.632254 Cr\n0.075138 0.173394 0.632254 Cr\n0.499579 0.895340 0.184119 Cr\n0.895340 0.499579 0.184119 Cr\n0.500421 0.104660 0.815881 Cr\n0.104660 0.500421 0.815881 Cr\n0.538029 0.782533 0.475788 Cr\n0.782533 0.538029 0.475788 Cr\n0.461971 0.217467 0.524212 Cr\n0.217467 0.461971 0.524212 Cr\n0.873912 0.984504 0.163930 N\n0.984504 0.873912 0.163930 N\n0.126088 0.015496 0.836070 N\n0.015496 0.126088 0.836070 N\n0.389508 0.610492 0.500000 N\n0.610492 0.389508 0.500000 N\n0.765684 0.234316 0.500000 N\n0.234316 0.765684 0.500000 N\n0.939979 0.060021 0.500000 N\n0.060021 0.939979 0.500000 N\n0.113449 0.464525 0.010241 N\n0.464525 0.113449 0.010241 N\n0.886551 0.535475 0.989759 N\n0.535475 0.886551 0.989759 N\n0.667845 0.832232 0.407096 N\n0.832232 0.667845 0.407096 N\n0.332155 0.167768 0.592904 N\n0.167768 0.332155 0.592904 N\n0.796157 0.335130 0.199046 N\n0.335130 0.796157 0.199046 N\n0.203843 0.664870 0.800954 N\n0.664870 0.203843 0.800954 N\n0.007101 0.230012 0.080339 N\n0.230012 0.007101 0.080339 N\n0.992899 0.769988 0.919661 N\n0.769988 0.992899 0.919661 N\n0.579338 0.856656 0.665432 N\n0.856656 0.579338 0.665432 N\n0.420662 0.143344 0.334568 N\n0.143344 0.420662 0.334568 N\n0.894321 0.267971 0.229185 N\n0.267971 0.894321 0.229185 N\n0.105679 0.732029 0.770815 N\n0.732029 0.105679 0.770815 N\n0.831249 0.831249 0.399568 N\n0.168751 0.168751 0.600432 N\n0.609401 0.057314 0.225693 N\n0.057314 0.609401 0.225693 N\n0.390599 0.942686 0.774307 N\n0.942686 0.390599 0.774307 N\n0.514451 0.835142 0.330273 N\n0.835142 0.514451 0.330273 N\n0.485549 0.164858 0.669727 N\n0.164858 0.485549 0.669727 N\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.0846452125637094,
"density_atomic": 0.0470720111076454,
"volume": 1402.1070790680606,
"volume_molar": 12.793463925364108,
"formula_full": "Cr22 N44",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -585.17781594,
"energy_per_atom": -8.866330544545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.29381594,
"band_gap": 0.0004999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.065000Z",
"spacegroup": 12
},
{
"id": "mp-770652",
"created_at": "2022-09-04T14:44:30.146324Z",
"structure_string": "Li6 Cr18 O54\n1.0\n10.701394 7.247634 0.000000\n-10.701394 7.247634 0.000000\n0.000000 6.273597 8.371105\nLi Cr O\n6 18 54\ndirect\n0.669607 0.823835 0.503107 Li\n0.823835 0.669607 0.003107 Li\n0.158204 0.335738 0.003902 Li\n0.012901 0.525629 0.467450 Li\n0.335738 0.158204 0.503902 Li\n0.525629 0.012901 0.967450 Li\n0.907033 0.841222 0.188668 Cr\n0.841222 0.907033 0.688668 Cr\n0.827977 0.432160 0.295280 Cr\n0.490716 0.763360 0.304220 Cr\n0.432160 0.827977 0.795280 Cr\n0.763360 0.490716 0.804220 Cr\n0.171057 0.881838 0.203972 Cr\n0.811436 0.181051 0.258276 Cr\n0.462753 0.499480 0.278928 Cr\n0.881838 0.171057 0.703972 Cr\n0.181051 0.811436 0.758276 Cr\n0.267576 0.536422 0.152266 Cr\n0.499480 0.462753 0.778928 Cr\n0.597742 0.194584 0.152056 Cr\n0.536422 0.267576 0.652266 Cr\n0.194584 0.597742 0.652056 Cr\n0.132790 0.073687 0.340878 Cr\n0.073687 0.132790 0.840878 Cr\n0.951074 0.990326 0.018487 O\n0.990326 0.951074 0.518487 O\n0.839740 0.839014 0.352755 O\n0.825975 0.713459 0.183585 O\n0.839014 0.839740 0.852755 O\n0.951336 0.520857 0.301760 O\n0.713459 0.825975 0.683585 O\n0.612160 0.834563 0.324431 O\n0.500345 0.841972 0.138052 O\n0.826159 0.496855 0.133798 O\n0.520857 0.951336 0.801760 O\n0.310139 0.918436 0.074744 O\n0.834563 0.612160 0.824431 O\n0.952366 0.268457 0.093115 O\n0.611158 0.568020 0.136568 O\n0.841972 0.500345 0.638052 O\n0.496855 0.826159 0.633798 O\n0.202474 0.000132 0.258493 O\n0.918436 0.310139 0.574744 O\n0.268457 0.952366 0.593115 O\n0.568020 0.611158 0.636568 O\n0.000132 0.202474 0.758493 O\n0.799814 0.266468 0.351046 O\n0.450361 0.595013 0.354953 O\n0.080868 0.890686 0.117722 O\n0.674922 0.378135 0.467773 O\n0.337315 0.713535 0.472620 O\n0.266468 0.799814 0.851046 O\n0.595013 0.450361 0.854953 O\n0.890686 0.080868 0.617722 O\n0.378135 0.674922 0.967773 O\n0.713535 0.337315 0.972620 O\n0.356448 0.472949 0.207066 O\n0.681893 0.135090 0.223517 O\n0.790458 0.047249 0.376764 O\n0.092554 0.737125 0.359154 O\n0.199928 0.569629 0.279628 O\n0.510804 0.217645 0.277927 O\n0.472949 0.356448 0.707066 O\n0.412801 0.358849 0.421067 O\n0.135090 0.681893 0.723517 O\n0.047249 0.790458 0.876764 O\n0.737125 0.092554 0.859154 O\n0.569629 0.199928 0.779628 O\n0.506392 0.088543 0.126207 O\n0.158328 0.430438 0.144463 O\n0.217645 0.510804 0.777927 O\n0.358849 0.412801 0.921067 O\n0.088543 0.506392 0.626207 O\n0.430438 0.158328 0.644463 O\n0.233716 0.165104 0.371620 O\n0.105524 0.159078 0.219304 O\n0.165104 0.233716 0.871620 O\n0.159078 0.105524 0.719304 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.354949850465653,
"density_atomic": 0.06006828185517605,
"volume": 1298.522241539339,
"volume_molar": 10.025491946846948,
"formula_full": "Li6 Cr18 O54",
"formula_reduced": "LiCr3O9",
"formula_anonymous": "AB3C9",
"energy": -585.18978185,
"energy_per_atom": -7.502433100641026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.10978185,
"band_gap": 1.351,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0168384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.902000Z",
"spacegroup": 9
},
{
"id": "mp-1173765",
"created_at": "2022-09-04T14:45:04.269484Z",
"structure_string": "Na8 Ti4 Fe4 P12 O48\n1.0\n7.593811 -0.011806 4.599955\n2.588827 7.145518 4.596662\n-0.041295 -0.037179 17.759803\nNa Ti Fe P O\n8 4 4 12 48\ndirect\n0.004194 0.013595 0.993373 Na\n0.001477 0.016239 0.492520 Na\n0.384502 0.750167 0.058557 Na\n0.491120 0.480658 0.261540 Na\n0.886177 0.609168 0.123136 Na\n0.476027 0.518223 0.752360 Na\n0.615394 0.247432 0.943496 Na\n0.882761 0.620022 0.626601 Na\n0.147439 0.139507 0.571954 Ti\n0.357073 0.354952 0.678381 Ti\n0.641999 0.643130 0.326574 Ti\n0.853821 0.861063 0.423355 Ti\n0.139768 0.151601 0.073687 Fe\n0.355722 0.346076 0.180585 Fe\n0.643509 0.654541 0.823568 Fe\n0.860556 0.849892 0.921716 Fe\n0.037692 0.747375 0.230149 P\n0.460645 0.037382 0.375463 P\n0.751264 0.454158 0.021248 P\n0.251788 0.535169 0.480399 P\n0.536599 0.953111 0.126810 P\n0.040112 0.750120 0.725854 P\n0.961341 0.247760 0.272161 P\n0.460789 0.049028 0.874240 P\n0.752520 0.462420 0.520894 P\n0.252758 0.544931 0.979581 P\n0.538378 0.964032 0.624045 P\n0.964843 0.246245 0.769029 P\n0.124333 0.283471 0.259934 O\n0.284409 0.524989 0.062982 O\n0.061395 0.914449 0.138893 O\n0.498765 0.127811 0.140636 O\n0.988955 0.792918 0.316058 O\n0.222165 0.580680 0.222340 O\n0.279663 0.058175 0.460857 O\n0.445988 0.215731 0.291120 O\n0.211925 0.368812 0.496838 O\n0.577424 0.440320 0.112034 O\n0.078826 0.716890 0.470405 O\n0.375907 0.969434 0.108789 O\n0.627443 0.994201 0.399691 O\n0.131350 0.292141 0.748790 O\n0.920165 0.273891 0.032256 O\n0.422096 0.560661 0.390513 O\n0.783767 0.625976 0.005325 O\n0.284224 0.501003 0.566151 O\n0.571896 0.769479 0.211568 O\n0.068347 0.922955 0.635651 O\n0.502836 0.131689 0.643863 O\n0.723752 0.930378 0.042374 O\n0.006879 0.782588 0.810302 O\n0.225415 0.582149 0.711625 O\n0.776644 0.418839 0.286105 O\n0.985736 0.224219 0.186564 O\n0.278986 0.063228 0.959914 O\n0.498810 0.867587 0.355777 O\n0.932669 0.075723 0.362484 O\n0.430676 0.229195 0.788273 O\n0.713316 0.505748 0.434897 O\n0.223254 0.369508 0.999924 O\n0.580586 0.436507 0.609976 O\n0.079007 0.723224 0.968640 O\n0.873143 0.702363 0.246888 O\n0.372182 0.002383 0.601639 O\n0.622732 0.031088 0.892236 O\n0.922806 0.280202 0.530171 O\n0.424745 0.560824 0.888387 O\n0.791936 0.625997 0.508388 O\n0.562380 0.779240 0.707006 O\n0.724056 0.936625 0.540028 O\n0.781473 0.417565 0.777092 O\n0.004799 0.207607 0.683262 O\n0.502063 0.875852 0.857493 O\n0.938423 0.082606 0.861339 O\n0.709706 0.484286 0.938644 O\n0.879674 0.712795 0.734605 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P-Ti",
"density": 2.986977130598573,
"density_atomic": 0.07863955702001506,
"volume": 966.4347420046727,
"volume_molar": 7.6579026996137145,
"formula_full": "Na8 Ti4 Fe4 P12 O48",
"formula_reduced": "Na2TiFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -585.19020708,
"energy_per_atom": -7.699871145789475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.19020708,
"band_gap": 0.0059999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9993819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.684000Z",
"spacegroup": 1
},
{
"id": "mp-559010",
"created_at": "2022-09-04T14:41:11.634911Z",
"structure_string": "Sb8 Os4 C16 O16 F48\n1.0\n9.002715 0.000000 0.000000\n0.000000 10.676079 0.000000\n0.000000 0.000000 16.341688\nSb Os C O F\n8 4 16 16 48\ndirect\n0.295978 0.588804 0.113326 Sb\n0.517689 0.116790 0.106588 Sb\n0.795978 0.411196 0.886674 Sb\n0.295978 0.911196 0.613326 Sb\n0.017689 0.883210 0.893412 Sb\n0.017689 0.616790 0.393412 Sb\n0.517689 0.383210 0.606588 Sb\n0.795978 0.088804 0.386674 Sb\n0.433400 0.815596 0.833556 Os\n0.933400 0.315596 0.666444 Os\n0.433400 0.684404 0.333556 Os\n0.933400 0.184404 0.166444 Os\n0.098388 0.224795 0.233874 C\n0.505338 0.992983 0.843244 C\n0.005338 0.007017 0.156756 C\n0.098388 0.275205 0.733874 C\n0.005338 0.492983 0.656756 C\n0.598388 0.775205 0.766126 C\n0.541883 0.736048 0.427674 C\n0.350294 0.856657 0.319643 C\n0.850294 0.143343 0.680357 C\n0.541883 0.763952 0.927674 C\n0.350294 0.643343 0.819643 C\n0.850294 0.356657 0.180357 C\n0.041883 0.263952 0.572326 C\n0.041883 0.236048 0.072326 C\n0.505338 0.507017 0.343244 C\n0.598388 0.724795 0.266126 C\n0.697554 0.752968 0.724443 O\n0.105077 0.232917 0.514867 O\n0.541881 0.095190 0.844355 O\n0.105077 0.267083 0.014867 O\n0.041881 0.595190 0.655645 O\n0.803888 0.455073 0.189660 O\n0.697554 0.747032 0.224443 O\n0.803888 0.044927 0.689660 O\n0.041881 0.904810 0.155645 O\n0.605077 0.732917 0.985133 O\n0.303888 0.955073 0.310340 O\n0.197554 0.247032 0.275557 O\n0.541881 0.404810 0.344355 O\n0.605077 0.767083 0.485133 O\n0.197554 0.252968 0.775557 O\n0.303888 0.544927 0.810340 O\n0.004309 0.433858 0.870441 F\n0.293986 0.882745 0.738315 F\n0.267645 0.415497 0.137152 F\n0.807814 0.600770 0.379309 F\n0.526147 0.998298 0.019225 F\n0.502397 0.253361 0.528188 F\n0.244765 0.629266 0.405640 F\n0.026147 0.498298 0.480775 F\n0.806843 0.431791 0.002082 F\n0.744765 0.129266 0.094360 F\n0.293986 0.617255 0.238315 F\n0.553583 0.515810 0.682072 F\n0.026147 0.001702 0.980775 F\n0.039447 0.762160 0.808560 F\n0.002397 0.753361 0.971812 F\n0.307814 0.399230 0.620691 F\n0.553583 0.984190 0.182072 F\n0.825415 0.265453 0.392910 F\n0.244765 0.870734 0.905640 F\n0.526147 0.501702 0.519225 F\n0.807814 0.899230 0.879309 F\n0.306843 0.568209 0.997918 F\n0.793986 0.382745 0.761685 F\n0.002397 0.746639 0.471812 F\n0.053583 0.015810 0.817928 F\n0.587059 0.108789 0.381428 F\n0.825415 0.234547 0.892910 F\n0.767645 0.584503 0.862848 F\n0.267645 0.084503 0.637152 F\n0.793986 0.117255 0.261685 F\n0.325415 0.734547 0.607090 F\n0.039447 0.737840 0.308560 F\n0.307814 0.100770 0.120691 F\n0.053583 0.484190 0.317928 F\n0.502397 0.246639 0.028188 F\n0.767645 0.915497 0.362848 F\n0.306843 0.931791 0.497918 F\n0.587059 0.391211 0.881428 F\n0.087059 0.891211 0.618572 F\n0.539447 0.237840 0.191440 F\n0.504309 0.566142 0.129559 F\n0.744765 0.370734 0.594360 F\n0.004309 0.066142 0.370441 F\n0.087059 0.608789 0.118572 F\n0.504309 0.933858 0.629559 F\n0.539447 0.262160 0.691440 F\n0.325415 0.765453 0.107090 F\n0.806843 0.068209 0.502082 F\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Sb",
"Os",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Os-Sb",
"density": 3.2721972570190694,
"density_atomic": 0.05857410105442417,
"volume": 1570.660041620069,
"volume_molar": 10.281234626895122,
"formula_full": "Sb8 Os4 C16 O16 F48",
"formula_reduced": "Sb2OsC4(OF3)4",
"formula_anonymous": "AB2C4D4E12",
"energy": -585.19556815,
"energy_per_atom": -6.360821392934782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.02756815,
"band_gap": 3.6738,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.010000Z",
"spacegroup": 33
},
{
"id": "mp-1213230",
"created_at": "2022-09-04T14:42:25.224398Z",
"structure_string": "Dy8 Mo12 O48\n1.0\n10.462014 0.000000 0.000000\n0.000000 10.477316 0.000000\n0.000000 0.000000 10.725384\nDy Mo O\n8 12 48\ndirect\n0.005900 0.188181 0.474378 Dy\n0.994100 0.811819 0.474378 Dy\n0.505900 0.311819 0.474378 Dy\n0.494100 0.688181 0.474378 Dy\n0.311554 0.003810 0.000069 Dy\n0.688446 0.996190 0.000069 Dy\n0.811554 0.496190 0.000069 Dy\n0.188446 0.503810 0.000069 Dy\n0.496951 0.293512 0.094556 Mo\n0.503049 0.706488 0.094556 Mo\n0.996951 0.206488 0.094556 Mo\n0.003049 0.793512 0.094556 Mo\n0.294298 0.011436 0.380306 Mo\n0.705702 0.988564 0.380306 Mo\n0.794298 0.488564 0.380306 Mo\n0.205702 0.511436 0.380306 Mo\n0.257111 0.256417 0.737441 Mo\n0.742889 0.743583 0.737441 Mo\n0.757111 0.243583 0.737441 Mo\n0.242889 0.756417 0.737441 Mo\n0.006510 0.374208 0.046215 O\n0.993490 0.625792 0.046215 O\n0.506510 0.125792 0.046215 O\n0.493490 0.874208 0.046215 O\n0.307206 0.011133 0.215132 O\n0.692794 0.988867 0.215132 O\n0.807206 0.488867 0.215132 O\n0.192794 0.511133 0.215132 O\n0.183096 0.375630 0.832834 O\n0.816904 0.624370 0.832834 O\n0.683096 0.124370 0.832834 O\n0.316904 0.875630 0.832834 O\n0.113937 0.383567 0.444487 O\n0.886063 0.616433 0.444487 O\n0.613937 0.116433 0.444487 O\n0.386063 0.883567 0.444487 O\n0.345741 0.165100 0.431899 O\n0.654259 0.834900 0.431899 O\n0.845741 0.334900 0.431899 O\n0.154259 0.665100 0.431899 O\n0.377180 0.328427 0.641882 O\n0.622820 0.671573 0.641882 O\n0.877180 0.171573 0.641882 O\n0.122820 0.828427 0.641882 O\n0.373496 0.493997 0.427492 O\n0.626504 0.506003 0.427492 O\n0.873496 0.006003 0.427492 O\n0.126504 0.993997 0.427492 O\n0.118668 0.115396 0.018658 O\n0.881332 0.884604 0.018658 O\n0.618668 0.384604 0.018658 O\n0.381332 0.615396 0.018658 O\n0.142901 0.181364 0.636990 O\n0.857099 0.818636 0.636990 O\n0.642901 0.318636 0.636990 O\n0.357099 0.681364 0.636990 O\n0.329156 0.140900 0.838022 O\n0.670844 0.859100 0.838022 O\n0.829156 0.359100 0.838022 O\n0.170844 0.640900 0.838022 O\n0.340180 0.347059 0.055289 O\n0.659820 0.652941 0.055289 O\n0.840180 0.152941 0.055289 O\n0.159820 0.847059 0.055289 O\n0.020021 0.194652 0.258689 O\n0.979979 0.805348 0.258689 O\n0.520021 0.305348 0.258689 O\n0.479979 0.694652 0.258689 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Dy",
"Mo",
"O"
],
"chemical_system": "Dy-Mo-O",
"density": 4.547008584389492,
"density_atomic": 0.05784032480682971,
"volume": 1175.6503827926404,
"volume_molar": 10.411664837831122,
"formula_full": "Dy8 Mo12 O48",
"formula_reduced": "Dy2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -585.20031665,
"energy_per_atom": -8.605887009558824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.80031665,
"band_gap": 3.5777,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.515000Z",
"spacegroup": 32
},
{
"id": "mp-1200613",
"created_at": "2022-09-04T14:43:37.042871Z",
"structure_string": "Y30 C40\n1.0\n8.139470 0.000000 0.000000\n0.000000 8.139470 0.000000\n0.000000 0.000000 16.053213\nY C\n30 40\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.187547 Y\n0.000000 0.000000 0.687547 Y\n0.500000 0.500000 0.812453 Y\n0.000000 0.000000 0.312453 Y\n0.701843 0.904452 0.500000 Y\n0.298157 0.095548 0.500000 Y\n0.798157 0.404452 0.000000 Y\n0.201843 0.595548 0.000000 Y\n0.904452 0.298157 0.500000 Y\n0.095548 0.701843 0.500000 Y\n0.404452 0.201843 0.000000 Y\n0.595548 0.798157 0.000000 Y\n0.788300 0.600571 0.353423 Y\n0.211700 0.399429 0.353423 Y\n0.711700 0.100571 0.853423 Y\n0.288300 0.899429 0.853423 Y\n0.600571 0.211700 0.353423 Y\n0.399429 0.788300 0.353423 Y\n0.100571 0.288300 0.853423 Y\n0.899429 0.711700 0.853423 Y\n0.211700 0.399429 0.646577 Y\n0.788300 0.600571 0.646577 Y\n0.288300 0.899429 0.146577 Y\n0.711700 0.100571 0.146577 Y\n0.399429 0.788300 0.646577 Y\n0.600571 0.211700 0.646577 Y\n0.899429 0.711700 0.146577 Y\n0.100571 0.288300 0.146577 Y\n0.500000 0.500000 0.959359 C\n0.000000 0.000000 0.459359 C\n0.500000 0.500000 0.040641 C\n0.000000 0.000000 0.540641 C\n0.500000 0.500000 0.343420 C\n0.000000 0.000000 0.843420 C\n0.500000 0.500000 0.656580 C\n0.000000 0.000000 0.156580 C\n0.606797 0.196276 0.500000 C\n0.393203 0.803724 0.500000 C\n0.893203 0.696276 0.000000 C\n0.106797 0.303724 0.000000 C\n0.196276 0.393203 0.500000 C\n0.803724 0.606797 0.500000 C\n0.696276 0.106797 0.000000 C\n0.303724 0.893203 0.000000 C\n0.692023 0.901098 0.327191 C\n0.307977 0.098902 0.327191 C\n0.807977 0.401098 0.827191 C\n0.192023 0.598902 0.827191 C\n0.901098 0.307977 0.327191 C\n0.098902 0.692023 0.327191 C\n0.401098 0.192023 0.827191 C\n0.598902 0.807977 0.827191 C\n0.307977 0.098902 0.672809 C\n0.692023 0.901098 0.672809 C\n0.192023 0.598902 0.172809 C\n0.807977 0.401098 0.172809 C\n0.098902 0.692023 0.672809 C\n0.901098 0.307977 0.672809 C\n0.598902 0.807977 0.172809 C\n0.401098 0.192023 0.172809 C\n0.649402 0.850598 0.250000 C\n0.350598 0.149402 0.250000 C\n0.850598 0.350598 0.750000 C\n0.149402 0.649402 0.750000 C\n0.850598 0.350598 0.250000 C\n0.149402 0.649402 0.250000 C\n0.350598 0.149402 0.750000 C\n0.649402 0.850598 0.750000 C\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Y",
"C"
],
"chemical_system": "C-Y",
"density": 4.914449710402578,
"density_atomic": 0.0658178692041396,
"volume": 1063.540963061098,
"volume_molar": 9.14970483368556,
"formula_full": "Y30 C40",
"formula_reduced": "Y3C4",
"formula_anonymous": "A3B4",
"energy": -585.23346997,
"energy_per_atom": -8.36047814242857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.23346997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1229614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.914000Z",
"spacegroup": 128
}
]
}