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=volume_molar&page=96",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=94",
"results": [
{
"id": "mp-766572",
"created_at": "2022-09-04T14:39:14.842553Z",
"structure_string": "Mg6 P4 H32 O32\n1.0\n13.925066 2.341138 0.000000\n-13.925066 2.341138 0.000000\n0.000000 1.981696 9.809410\nMg P H O\n6 4 32 32\ndirect\n0.182985 0.817015 0.750000 Mg\n0.076064 0.923936 0.750000 Mg\n0.627257 0.372743 0.250000 Mg\n0.372743 0.627257 0.750000 Mg\n0.817015 0.182985 0.250000 Mg\n0.923936 0.076064 0.250000 Mg\n0.442244 0.703575 0.062731 P\n0.296425 0.557756 0.437269 P\n0.703575 0.442244 0.562731 P\n0.557756 0.296425 0.937269 P\n0.082921 0.904658 0.125713 H\n0.153614 0.815281 0.129347 H\n0.184719 0.846386 0.370653 H\n0.095342 0.917079 0.374287 H\n0.196016 0.175227 0.349466 H\n0.504400 0.036782 0.207427 H\n0.337112 0.187080 0.450124 H\n0.462078 0.082656 0.436248 H\n0.135604 0.585068 0.375353 H\n0.326694 0.401697 0.376751 H\n0.175227 0.196016 0.849466 H\n0.036782 0.504400 0.707427 H\n0.187080 0.337112 0.950124 H\n0.082656 0.462078 0.936248 H\n0.598303 0.673306 0.123249 H\n0.414932 0.864396 0.124647 H\n0.585068 0.135604 0.875353 H\n0.401697 0.326694 0.876751 H\n0.917344 0.537922 0.063752 H\n0.812920 0.662888 0.049876 H\n0.963218 0.495600 0.292573 H\n0.824773 0.803984 0.150534 H\n0.673306 0.598303 0.623249 H\n0.864396 0.414932 0.624647 H\n0.537922 0.917344 0.563752 H\n0.662888 0.812920 0.549876 H\n0.495600 0.963218 0.792573 H\n0.803984 0.824773 0.650534 H\n0.904658 0.082921 0.625713 H\n0.815281 0.153614 0.629347 H\n0.846386 0.184719 0.870653 H\n0.917079 0.095342 0.874287 H\n0.056393 0.582210 0.651794 O\n0.407785 0.147809 0.092511 O\n0.054626 0.314852 0.351683 O\n0.157283 0.207647 0.352506 O\n0.398845 0.031382 0.346156 O\n0.280330 0.131593 0.356940 O\n0.299660 0.467993 0.090592 O\n0.209814 0.564384 0.090467 O\n0.147809 0.407785 0.592511 O\n0.417790 0.943607 0.848206 O\n0.314852 0.054626 0.851683 O\n0.207647 0.157283 0.852506 O\n0.031382 0.398845 0.846156 O\n0.131593 0.280330 0.856940 O\n0.467993 0.299660 0.590592 O\n0.564384 0.209814 0.590467 O\n0.435616 0.790186 0.409533 O\n0.532007 0.700340 0.409408 O\n0.868407 0.719670 0.143060 O\n0.968618 0.601155 0.153844 O\n0.792353 0.842717 0.147494 O\n0.685148 0.945374 0.148317 O\n0.582210 0.056393 0.151794 O\n0.852191 0.592215 0.407489 O\n0.790186 0.435616 0.909533 O\n0.700340 0.532007 0.909408 O\n0.719670 0.868407 0.643060 O\n0.601155 0.968618 0.653844 O\n0.842717 0.792353 0.647494 O\n0.945374 0.685148 0.648317 O\n0.592215 0.852191 0.907489 O\n0.943607 0.417790 0.348206 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.113269879428061,
"density_atomic": 0.11570032013682459,
"volume": 639.5833642680441,
"volume_molar": 5.204947361319617,
"formula_full": "Mg6 P4 H32 O32",
"formula_reduced": "Mg3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -438.38306014,
"energy_per_atom": -5.9240954072972976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.39906014,
"band_gap": 4.6965,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.392000Z",
"spacegroup": 15
},
{
"id": "mp-770619",
"created_at": "2022-09-04T14:48:18.368801Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.323129 7.506183 0.000000\n-4.323129 7.506183 0.000000\n0.000000 1.621055 9.588936\nLi Mn Cr O\n24 11 1 36\ndirect\n0.835560 0.003818 0.250613 Li\n0.751316 0.248684 0.000000 Li\n0.669408 0.162562 0.748820 Li\n0.585121 0.082871 0.498772 Li\n0.510484 0.324449 0.249236 Li\n0.497319 0.004054 0.250298 Li\n0.339554 0.164923 0.750502 Li\n0.327738 0.502826 0.753780 Li\n0.251432 0.748568 0.500000 Li\n0.162362 0.342924 0.249859 Li\n0.171963 0.665292 0.251168 Li\n0.085061 0.585269 0.998656 Li\n0.008918 0.831439 0.748159 Li\n0.995946 0.502681 0.749702 Li\n0.996182 0.164440 0.749387 Li\n0.917129 0.414879 0.501228 Li\n0.835077 0.660446 0.249498 Li\n0.837438 0.330592 0.251180 Li\n0.675551 0.489516 0.750764 Li\n0.657076 0.837638 0.750141 Li\n0.497174 0.672262 0.246220 Li\n0.414731 0.914939 0.001344 Li\n0.334708 0.828037 0.748832 Li\n0.168561 0.991082 0.251841 Li\n0.918605 0.081395 0.500000 Mn\n0.418105 0.581895 0.000000 Mn\n0.418199 0.250576 0.000450 Mn\n0.250044 0.415893 0.502185 Mn\n0.250362 0.083944 0.500935 Mn\n0.083734 0.916266 0.000000 Mn\n0.084799 0.250759 0.001243 Mn\n0.916056 0.749638 0.499065 Mn\n0.749241 0.915201 0.998757 Mn\n0.749424 0.581801 0.999550 Mn\n0.584107 0.749956 0.497815 Mn\n0.581043 0.418957 0.500000 Cr\n0.883850 0.023727 0.887802 O\n0.718590 0.213550 0.386087 O\n0.620241 0.118150 0.113878 O\n0.550280 0.047674 0.886432 O\n0.526502 0.381355 0.888481 O\n0.450142 0.309303 0.614340 O\n0.311362 0.452149 0.113077 O\n0.383601 0.521034 0.388591 O\n0.286647 0.143697 0.112767 O\n0.358588 0.214594 0.389101 O\n0.217922 0.715403 0.886385 O\n0.215608 0.359230 0.889050 O\n0.192059 0.049484 0.888616 O\n0.141608 0.286033 0.613308 O\n0.119342 0.619216 0.615287 O\n0.976273 0.116150 0.112198 O\n0.049428 0.547979 0.387196 O\n0.049264 0.190007 0.388550 O\n0.950516 0.807941 0.111384 O\n0.952326 0.449720 0.113568 O\n0.028468 0.878734 0.389153 O\n0.881850 0.379759 0.886122 O\n0.856303 0.713353 0.887233 O\n0.809993 0.950736 0.611450 O\n0.785406 0.641412 0.610899 O\n0.786450 0.281410 0.613913 O\n0.640770 0.784392 0.110950 O\n0.713967 0.858392 0.386692 O\n0.618645 0.473498 0.111519 O\n0.690697 0.549858 0.385660 O\n0.547851 0.688638 0.886923 O\n0.478966 0.616399 0.611409 O\n0.452021 0.950572 0.612804 O\n0.380784 0.880658 0.384713 O\n0.284597 0.782078 0.113615 O\n0.121266 0.971532 0.610847 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7325949727477488,
"density_atomic": 0.11569503922166346,
"volume": 622.325732238641,
"volume_molar": 5.205184941821064,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.27898249,
"energy_per_atom": -6.837208090138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.19998249,
"band_gap": 1.5105,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9922214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.258000Z",
"spacegroup": 5
},
{
"id": "mp-759722",
"created_at": "2022-09-04T14:43:39.679334Z",
"structure_string": "Si2 H16 N4 F12\n1.0\n2.969464 -5.143262 0.000000\n2.969464 5.143262 0.000000\n0.000000 0.000000 9.620941\nSi H N F\n2 16 4 12\ndirect\n0.333333 0.666667 0.248134 Si\n0.666667 0.333333 0.748134 Si\n0.094615 0.905385 0.546413 H\n0.144439 0.572219 0.904715 H\n0.000000 0.000000 0.188259 H\n0.000000 0.000000 0.688259 H\n0.094615 0.189230 0.546413 H\n0.333333 0.666667 0.762897 H\n0.427781 0.855561 0.904715 H\n0.189230 0.094615 0.046413 H\n0.427781 0.572219 0.904715 H\n0.572219 0.427781 0.404715 H\n0.810770 0.905385 0.546413 H\n0.905385 0.810770 0.046413 H\n0.572219 0.144439 0.404715 H\n0.666667 0.333333 0.262897 H\n0.855561 0.427781 0.404715 H\n0.905385 0.094615 0.046413 H\n0.000000 0.000000 0.081266 N\n0.000000 0.000000 0.581266 N\n0.333333 0.666667 0.869764 N\n0.666667 0.333333 0.369764 N\n0.196366 0.803634 0.352650 F\n0.059677 0.529839 0.146077 F\n0.470161 0.940323 0.146077 F\n0.196366 0.392732 0.352650 F\n0.470161 0.529839 0.146077 F\n0.607268 0.803634 0.352650 F\n0.392732 0.196366 0.852650 F\n0.529839 0.470161 0.646077 F\n0.803634 0.607268 0.852650 F\n0.529839 0.059677 0.646077 F\n0.940323 0.470161 0.646077 F\n0.803634 0.196366 0.852650 F\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Si",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Si",
"density": 2.0132957723979716,
"density_atomic": 0.1156950178599333,
"volume": 293.876094484572,
"volume_molar": 5.205185902897507,
"formula_full": "Si2 H16 N4 F12",
"formula_reduced": "SiH8(NF3)2",
"formula_anonymous": "AB2C6D8",
"energy": -182.75016437,
"energy_per_atom": -5.375004834411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.76216437,
"band_gap": 6.4741,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.681000Z",
"spacegroup": 186
},
{
"id": "mp-1018027",
"created_at": "2022-09-04T14:43:20.594525Z",
"structure_string": "V1 N1\n1.0\n1.372057 -2.376472 0.000000\n1.372057 2.376472 0.000000\n0.000000 0.000000 2.650884\nV N\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"V",
"N"
],
"chemical_system": "N-V",
"density": 6.238650289574885,
"density_atomic": 0.11569229080780719,
"volume": 17.287236565507055,
"volume_molar": 5.205308597445122,
"formula_full": "V1 N1",
"formula_reduced": "VN",
"formula_anonymous": "AB",
"energy": -20.1044431,
"energy_per_atom": -10.05222155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.7434431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.632000Z",
"spacegroup": 187
},
{
"id": "mp-720644",
"created_at": "2022-09-04T14:43:59.940575Z",
"structure_string": "P4 H36 N8 O16\n1.0\n6.715850 0.000000 0.000000\n0.000000 8.101350 0.000000\n0.000000 3.654331 10.167603\nP H N O\n4 36 8 16\ndirect\n0.609046 0.316957 0.750878 P\n0.109046 0.183043 0.249122 P\n0.390954 0.683043 0.249122 P\n0.890954 0.816957 0.750878 P\n0.632131 0.550057 0.821688 H\n0.132131 0.949943 0.178312 H\n0.367869 0.449943 0.178312 H\n0.867869 0.050057 0.821688 H\n0.334891 0.912819 0.477259 H\n0.834891 0.587181 0.522741 H\n0.665109 0.087181 0.522741 H\n0.165109 0.412819 0.477259 H\n0.520731 0.804233 0.584246 H\n0.020731 0.695767 0.415754 H\n0.479269 0.195767 0.415754 H\n0.979269 0.304233 0.584246 H\n0.379549 0.702214 0.497862 H\n0.879549 0.797786 0.502138 H\n0.620451 0.297786 0.502138 H\n0.120451 0.202214 0.497862 H\n0.273100 0.757588 0.622391 H\n0.773100 0.742412 0.377609 H\n0.726900 0.242412 0.377609 H\n0.226900 0.257588 0.622391 H\n0.100193 0.497066 0.823941 H\n0.600193 0.002934 0.176059 H\n0.899807 0.502934 0.176059 H\n0.399807 0.997066 0.823941 H\n0.976985 0.298588 0.875349 H\n0.476985 0.201412 0.124651 H\n0.023015 0.701412 0.124651 H\n0.523015 0.798588 0.875349 H\n0.222634 0.311687 0.831351 H\n0.722634 0.188313 0.168649 H\n0.777366 0.688313 0.168649 H\n0.277366 0.811687 0.831351 H\n0.156912 0.343043 0.973467 H\n0.656912 0.156957 0.026533 H\n0.843088 0.656957 0.026533 H\n0.343088 0.843043 0.973467 H\n0.380346 0.793321 0.546840 N\n0.880346 0.706679 0.453160 N\n0.619654 0.206679 0.453160 N\n0.119654 0.293321 0.546840 N\n0.112798 0.361672 0.876537 N\n0.612798 0.138328 0.123463 N\n0.887202 0.638328 0.123463 N\n0.387202 0.861672 0.876537 N\n0.530120 0.475258 0.795482 O\n0.030120 0.024742 0.204518 O\n0.469880 0.524742 0.204518 O\n0.969880 0.975258 0.795482 O\n0.415634 0.222292 0.736218 O\n0.915634 0.277708 0.263782 O\n0.584366 0.777708 0.263782 O\n0.084366 0.722292 0.736218 O\n0.727043 0.389676 0.621195 O\n0.227043 0.110324 0.378805 O\n0.272957 0.610324 0.378805 O\n0.772957 0.889676 0.621195 O\n0.742651 0.196770 0.862586 O\n0.242651 0.303230 0.137414 O\n0.257349 0.803230 0.137414 O\n0.757349 0.696770 0.862586 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.58559034923899,
"density_atomic": 0.11569191521004822,
"volume": 553.1933660515751,
"volume_molar": 5.205325496657486,
"formula_full": "P4 H36 N8 O16",
"formula_reduced": "PH9(NO2)2",
"formula_anonymous": "AB2C4D9",
"energy": -369.68646215,
"energy_per_atom": -5.77635097109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.80646215,
"band_gap": 4.8995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.217000Z",
"spacegroup": 14
},
{
"id": "mp-772659",
"created_at": "2022-09-04T14:47:23.683615Z",
"structure_string": "Li12 Cr4 O16\n1.0\n5.796672 0.000000 0.000000\n0.000000 5.796672 0.000000\n0.000000 0.000000 8.232559\nLi Cr O\n12 4 16\ndirect\n0.000000 0.249645 0.000000 Li\n0.000000 0.750218 0.000000 Li\n0.000000 0.249782 0.500000 Li\n0.000000 0.750355 0.500000 Li\n0.253759 0.500000 0.250000 Li\n0.249645 0.000000 0.750000 Li\n0.249782 0.000000 0.250000 Li\n0.500000 0.253759 0.500000 Li\n0.500000 0.746241 0.000000 Li\n0.750218 0.000000 0.750000 Li\n0.750355 0.000000 0.250000 Li\n0.746241 0.500000 0.750000 Li\n0.224228 0.500000 0.750000 Cr\n0.500000 0.224228 0.000000 Cr\n0.500000 0.775772 0.500000 Cr\n0.775772 0.500000 0.250000 Cr\n0.021052 0.271490 0.743405 O\n0.021052 0.728510 0.756595 O\n0.269877 0.491514 0.979486 O\n0.269877 0.508486 0.520514 O\n0.271490 0.021052 0.006595 O\n0.271490 0.978948 0.493405 O\n0.491514 0.269877 0.770514 O\n0.491514 0.730123 0.729486 O\n0.508486 0.269877 0.229486 O\n0.508486 0.730123 0.270514 O\n0.728510 0.978948 0.506595 O\n0.728510 0.021052 0.993405 O\n0.730123 0.491514 0.020514 O\n0.730123 0.508486 0.479486 O\n0.978948 0.271490 0.256595 O\n0.978948 0.728510 0.243405 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.285155219979539,
"density_atomic": 0.11567983826537175,
"volume": 276.62555964671554,
"volume_molar": 5.205868931269678,
"formula_full": "Li12 Cr4 O16",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -207.58553969,
"energy_per_atom": -6.4870481153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.59753969,
"band_gap": 0.4556,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.992166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.214000Z",
"spacegroup": 91
},
{
"id": "mp-770668",
"created_at": "2022-09-04T14:48:19.182673Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.323153 7.508699 0.000000\n-4.323153 7.508699 0.000000\n0.000000 3.384480 9.587163\nLi Mn Cr O\n24 11 1 36\ndirect\n0.171275 0.162870 0.250560 Li\n0.333215 0.999708 0.000437 Li\n0.170176 0.161700 0.749636 Li\n0.495940 0.838836 0.749909 Li\n0.500130 0.166643 0.749831 Li\n0.333446 0.999852 0.499963 Li\n0.495238 0.836561 0.248929 Li\n0.499714 0.166425 0.250156 Li\n0.833575 0.500286 0.749844 Li\n0.833357 0.499870 0.250169 Li\n0.838300 0.829824 0.250364 Li\n0.000292 0.666785 0.999563 Li\n0.837130 0.828725 0.749440 Li\n0.163439 0.504762 0.751071 Li\n0.166668 0.833006 0.750096 Li\n0.000148 0.666554 0.500037 Li\n0.161164 0.504060 0.250091 Li\n0.166994 0.833332 0.249904 Li\n0.504642 0.496919 0.251028 Li\n0.667586 0.332414 0.000000 Li\n0.503081 0.495358 0.748972 Li\n0.829801 0.171050 0.750386 Li\n0.666827 0.333173 0.500000 Li\n0.828950 0.170199 0.249614 Li\n0.667036 0.667395 0.001091 Mn\n0.667026 0.999698 0.000088 Mn\n0.666199 0.667103 0.500000 Mn\n0.666939 0.999747 0.499987 Mn\n0.000302 0.332974 0.999912 Mn\n0.999597 0.000403 0.000000 Mn\n0.000253 0.333061 0.500013 Mn\n0.999548 0.000452 0.500000 Mn\n0.332605 0.332964 0.998909 Mn\n0.332897 0.333801 0.500000 Mn\n0.333525 0.666475 0.500000 Mn\n0.337087 0.662913 0.000000 Cr\n0.427192 0.093328 0.114025 O\n0.571496 0.598747 0.887946 O\n0.426901 0.093665 0.614052 O\n0.596379 0.906192 0.887848 O\n0.572937 0.596218 0.388068 O\n0.596316 0.906218 0.387967 O\n0.738020 0.760428 0.112061 O\n0.760110 0.426694 0.114031 O\n0.759839 0.070973 0.112119 O\n0.736928 0.760517 0.612217 O\n0.906672 0.572808 0.885975 O\n0.906086 0.929794 0.887918 O\n0.760215 0.427010 0.614126 O\n0.760329 0.070424 0.612130 O\n0.929027 0.240161 0.887881 O\n0.906335 0.573099 0.385948 O\n0.906082 0.929692 0.387943 O\n0.929576 0.239671 0.387870 O\n0.070206 0.093914 0.112082 O\n0.093808 0.403621 0.112152 O\n0.093592 0.761511 0.114213 O\n0.070308 0.093918 0.612057 O\n0.239572 0.261980 0.887939 O\n0.238489 0.906408 0.885787 O\n0.093782 0.403684 0.612033 O\n0.093526 0.760449 0.613886 O\n0.262685 0.570168 0.886579 O\n0.239483 0.263072 0.387783 O\n0.239551 0.906474 0.386114 O\n0.262967 0.572906 0.387808 O\n0.401253 0.428504 0.112054 O\n0.429832 0.737315 0.113421 O\n0.403782 0.427063 0.611932 O\n0.573306 0.239890 0.885969 O\n0.427094 0.737033 0.612192 O\n0.572990 0.239785 0.385874 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7320135991861063,
"density_atomic": 0.11567701904066129,
"volume": 622.4226782217779,
"volume_molar": 5.205995806205185,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.38429718,
"energy_per_atom": -6.838670794166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.30529718,
"band_gap": 1.24,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9905295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.566000Z",
"spacegroup": 5
},
{
"id": "mp-8109",
"created_at": "2022-09-04T14:39:24.164599Z",
"structure_string": "Eu2 B8 O14\n1.0\n4.278749 0.000000 0.000000\n0.000000 4.472360 0.000000\n0.000000 0.000000 10.842452\nEu B O\n2 8 14\ndirect\n0.510346 0.209653 0.500000 Eu\n0.010346 0.790347 0.000000 Eu\n0.505646 0.822559 0.251131 B\n0.005646 0.177441 0.248869 B\n0.531458 0.325947 0.121615 B\n0.031458 0.674053 0.378385 B\n0.031458 0.674053 0.621615 B\n0.531458 0.325947 0.878385 B\n0.005646 0.177441 0.751131 B\n0.505646 0.822559 0.748869 B\n0.461101 0.642059 0.142222 O\n0.365894 0.729388 0.635697 O\n0.865894 0.270612 0.864303 O\n0.865894 0.270612 0.135697 O\n0.861792 0.869454 0.721025 O\n0.361792 0.130546 0.778975 O\n0.361792 0.130546 0.221025 O\n0.861792 0.869454 0.278975 O\n0.961101 0.357941 0.642222 O\n0.461101 0.642059 0.857778 O\n0.924871 0.768851 0.500000 O\n0.424871 0.231149 0.000000 O\n0.365894 0.729388 0.364303 O\n0.961101 0.357941 0.357778 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-O",
"density": 4.917276202216494,
"density_atomic": 0.1156725123417591,
"volume": 207.4823094452296,
"volume_molar": 5.206198636204376,
"formula_full": "Eu2 B8 O14",
"formula_reduced": "EuB4O7",
"formula_anonymous": "AB4C7",
"energy": -214.86405133,
"energy_per_atom": -8.952668805416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.24605133,
"band_gap": 1.912399999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.697000Z",
"spacegroup": 31
},
{
"id": "mp-722890",
"created_at": "2022-09-04T14:45:53.131996Z",
"structure_string": "Li12 H24 Ir4\n1.0\n4.760275 0.000000 0.000000\n0.000000 8.496644 0.000000\n0.000000 0.000000 8.549990\nLi H Ir\n12 24 4\ndirect\n0.250000 0.541893 0.871227 Li\n0.250000 0.041893 0.628773 Li\n0.750000 0.458107 0.128773 Li\n0.750000 0.958107 0.371227 Li\n0.250000 0.893532 0.975328 Li\n0.250000 0.393532 0.524672 Li\n0.750000 0.106468 0.024672 Li\n0.750000 0.606468 0.475328 Li\n0.250000 0.726781 0.257381 Li\n0.250000 0.226781 0.242619 Li\n0.750000 0.273219 0.742619 Li\n0.750000 0.773219 0.757381 Li\n0.498830 0.843929 0.528883 H\n0.001170 0.343929 0.971117 H\n0.998830 0.156071 0.471117 H\n0.501170 0.656071 0.028883 H\n0.501170 0.156071 0.471117 H\n0.998830 0.656071 0.028883 H\n0.001170 0.843929 0.528883 H\n0.498830 0.343929 0.971117 H\n0.493125 0.604118 0.677447 H\n0.006875 0.104118 0.822553 H\n0.993125 0.395882 0.322553 H\n0.506875 0.895882 0.177447 H\n0.506875 0.395882 0.322553 H\n0.993125 0.895882 0.177447 H\n0.006875 0.604118 0.677447 H\n0.493125 0.104118 0.822553 H\n0.250000 0.610731 0.442698 H\n0.250000 0.110731 0.057302 H\n0.750000 0.389269 0.557302 H\n0.750000 0.889269 0.942698 H\n0.250000 0.835894 0.761562 H\n0.250000 0.335894 0.738438 H\n0.750000 0.164106 0.238438 H\n0.750000 0.664106 0.261562 H\n0.250000 0.724701 0.602069 Ir\n0.250000 0.224701 0.897931 Ir\n0.750000 0.275299 0.397931 Ir\n0.750000 0.775299 0.102069 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"H",
"Ir"
],
"chemical_system": "H-Ir-Li",
"density": 4.208059718764376,
"density_atomic": 0.11566845104380405,
"volume": 345.8159907825848,
"volume_molar": 5.2063814338789705,
"formula_full": "Li12 H24 Ir4",
"formula_reduced": "Li3H6Ir",
"formula_anonymous": "AB3C6",
"energy": -162.18329527000003,
"energy_per_atom": -4.05458238175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.88729527,
"band_gap": 3.0495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.760000Z",
"spacegroup": 62
},
{
"id": "mp-505473",
"created_at": "2022-09-04T14:42:47.488301Z",
"structure_string": "Al1 Ni20 B14\n1.0\n0.000000 5.328554 5.328554\n5.328554 0.000000 5.328554\n5.328554 5.328554 0.000000\nAl Ni B\n1 20 14\ndirect\n0.000000 0.000000 0.000000 Al\n0.334157 0.665843 0.000000 Ni\n0.000000 0.665843 0.334157 Ni\n0.334157 0.000000 0.000000 Ni\n0.000000 0.000000 0.665843 Ni\n0.000000 0.000000 0.334157 Ni\n0.000000 0.665843 0.000000 Ni\n0.334157 0.000000 0.665843 Ni\n0.665843 0.000000 0.000000 Ni\n0.000000 0.334157 0.000000 Ni\n0.665843 0.000000 0.334157 Ni\n0.000000 0.334157 0.665843 Ni\n0.665843 0.334157 0.000000 Ni\n0.378548 0.864355 0.378548 Ni\n0.621452 0.621452 0.135645 Ni\n0.135645 0.621452 0.621452 Ni\n0.621452 0.621452 0.621452 Ni\n0.864355 0.378548 0.378548 Ni\n0.378548 0.378548 0.378548 Ni\n0.378548 0.378548 0.864355 Ni\n0.621452 0.135645 0.621452 Ni\n0.276204 0.276204 0.723796 B\n0.276204 0.723796 0.723796 B\n0.723796 0.276204 0.276204 B\n0.276204 0.723796 0.276204 B\n0.723796 0.276204 0.723796 B\n0.723796 0.723796 0.276204 B\n0.810130 0.569609 0.810130 B\n0.189870 0.189870 0.430391 B\n0.430391 0.189870 0.189870 B\n0.189870 0.189870 0.189870 B\n0.569609 0.810130 0.810130 B\n0.810130 0.810130 0.810130 B\n0.810130 0.810130 0.569609 B\n0.189870 0.430391 0.189870 B\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Al",
"Ni",
"B"
],
"chemical_system": "Al-B-Ni",
"density": 7.420498061713772,
"density_atomic": 0.11566712334246708,
"volume": 302.5924652450467,
"volume_molar": 5.206441196060227,
"formula_full": "Al1 Ni20 B14",
"formula_reduced": "Al(Ni10B7)2",
"formula_anonymous": "AB14C20",
"energy": -222.64862564,
"energy_per_atom": -6.361389304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.64862564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0829882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.140000Z",
"spacegroup": 225
},
{
"id": "mp-5540",
"created_at": "2022-09-04T14:41:45.592463Z",
"structure_string": "Sr2 B8 O14\n1.0\n4.280338 0.000000 0.000000\n0.000000 4.472366 0.000000\n0.000000 0.000000 10.839060\nSr B O\n2 8 14\ndirect\n0.507212 0.288770 0.500000 Sr\n0.007212 0.711230 0.000000 Sr\n0.004839 0.322309 0.751083 B\n0.504839 0.677691 0.748917 B\n0.030735 0.825875 0.621688 B\n0.530735 0.174125 0.878312 B\n0.530735 0.174125 0.121688 B\n0.030735 0.825875 0.378312 B\n0.504839 0.677691 0.251083 B\n0.004839 0.322309 0.248917 B\n0.960952 0.142197 0.642113 O\n0.865245 0.229459 0.135720 O\n0.365245 0.770541 0.364280 O\n0.365245 0.770541 0.635720 O\n0.361196 0.369406 0.221069 O\n0.861196 0.630594 0.278931 O\n0.861196 0.630594 0.721069 O\n0.361196 0.369406 0.778931 O\n0.460952 0.857803 0.142113 O\n0.960952 0.142197 0.357887 O\n0.924853 0.731362 0.500000 O\n0.424853 0.268638 0.000000 O\n0.865245 0.229459 0.864280 O\n0.460952 0.857803 0.857887 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 3.887117814659977,
"density_atomic": 0.11566560116746638,
"volume": 207.49470679058342,
"volume_molar": 5.206509713532589,
"formula_full": "Sr2 B8 O14",
"formula_reduced": "SrB4O7",
"formula_anonymous": "AB4C7",
"energy": -198.49694842,
"energy_per_atom": -8.270706184166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.87894842,
"band_gap": 7.1191,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.199000Z",
"spacegroup": 31
},
{
"id": "mp-1210877",
"created_at": "2022-09-04T14:47:11.256438Z",
"structure_string": "Li8 Tc4 O12\n1.0\n4.198733 2.427092 0.000000\n-4.198733 2.427092 0.000000\n0.000000 1.598745 10.180940\nLi Tc O\n8 4 12\ndirect\n0.660146 0.819284 0.500309 Li\n0.339854 0.180716 0.499691 Li\n0.180716 0.339854 0.999691 Li\n0.819284 0.660146 0.000309 Li\n0.584136 0.415864 0.750000 Li\n0.415864 0.584136 0.250000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.249708 0.750292 0.750000 Tc\n0.750292 0.249708 0.250000 Tc\n0.917005 0.082995 0.750000 Tc\n0.082995 0.917005 0.250000 Tc\n0.783929 0.950607 0.127613 O\n0.216071 0.049393 0.872387 O\n0.049393 0.216071 0.372387 O\n0.950607 0.783929 0.627613 O\n0.543211 0.701620 0.870994 O\n0.456789 0.298380 0.129006 O\n0.298380 0.456789 0.629006 O\n0.701620 0.543211 0.370994 O\n0.623979 0.130373 0.627794 O\n0.376021 0.869627 0.372206 O\n0.869627 0.376021 0.872206 O\n0.130373 0.623979 0.127794 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Tc",
"O"
],
"chemical_system": "Li-O-Tc",
"density": 5.117777501704289,
"density_atomic": 0.1156615134492267,
"volume": 207.5020400847129,
"volume_molar": 5.206693722405431,
"formula_full": "Li8 Tc4 O12",
"formula_reduced": "Li2TcO3",
"formula_anonymous": "AB2C3",
"energy": -166.03420153,
"energy_per_atom": -6.918091730416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.79020153,
"band_gap": 0.4090000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.738000Z",
"spacegroup": 15
}
]
}