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&page=10189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10187",
"results": [
{
"id": "mp-1202956",
"created_at": "2022-09-04T14:40:42.263046Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n10.093862 0.000000 0.000000\n0.000000 8.947692 0.000000\n0.000000 7.195673 8.906191\nNi H C S N\n4 16 8 16 8\ndirect\n0.106647 0.218804 0.326534 Ni\n0.606647 0.781196 0.173466 Ni\n0.893353 0.781196 0.673466 Ni\n0.393353 0.218804 0.826534 Ni\n0.243050 0.727328 0.321594 H\n0.743050 0.272672 0.178406 H\n0.756950 0.272672 0.678406 H\n0.256950 0.727328 0.821594 H\n0.308284 0.648621 0.493732 H\n0.808284 0.351379 0.006268 H\n0.691716 0.351379 0.506268 H\n0.191716 0.648621 0.993732 H\n0.965984 0.713881 0.326233 H\n0.465984 0.286119 0.173767 H\n0.034016 0.286119 0.673767 H\n0.534016 0.713881 0.826233 H\n0.897600 0.786558 0.156990 H\n0.397600 0.213442 0.343010 H\n0.102400 0.213442 0.843010 H\n0.602400 0.786558 0.656990 H\n0.206889 0.903848 0.374837 C\n0.706889 0.096152 0.125163 C\n0.793111 0.096152 0.625163 C\n0.293111 0.903848 0.874837 C\n0.007850 0.538206 0.273490 C\n0.507850 0.461794 0.226510 C\n0.992150 0.461794 0.726510 C\n0.492150 0.538206 0.773490 C\n0.118587 0.082593 0.219740 S\n0.618587 0.917407 0.280260 S\n0.881413 0.917407 0.780260 S\n0.381413 0.082593 0.719740 S\n0.102819 0.366123 0.425208 S\n0.602819 0.633877 0.074792 S\n0.897181 0.633877 0.574792 S\n0.397181 0.366123 0.925208 S\n0.992907 0.480392 0.156590 S\n0.492907 0.519608 0.343410 S\n0.007093 0.519608 0.843410 S\n0.507093 0.480392 0.656590 S\n0.222639 0.957065 0.494843 S\n0.722639 0.042935 0.005157 S\n0.777361 0.042935 0.505157 S\n0.277361 0.957065 0.994843 S\n0.253396 0.747908 0.399593 N\n0.753396 0.252092 0.100407 N\n0.746604 0.252092 0.600407 N\n0.246604 0.747908 0.899593 N\n0.955601 0.691297 0.249223 N\n0.455601 0.308703 0.250777 N\n0.044399 0.308703 0.750777 N\n0.544399 0.691297 0.749223 N\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-Ni-S",
"density": 2.006737839904793,
"density_atomic": 0.06464619230392296,
"volume": 804.3783886842235,
"volume_molar": 9.31553823261228,
"formula_full": "Ni4 H16 C8 S16 N8",
"formula_reduced": "NiH4C2(S2N)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -301.47278493,
"energy_per_atom": -5.797553556346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.53678493,
"band_gap": 1.3208000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.925000Z",
"spacegroup": 14
},
{
"id": "mp-1214875",
"created_at": "2022-09-04T14:42:39.957159Z",
"structure_string": "Al4 Ga4 Br16\n1.0\n7.640176 0.000000 0.000000\n0.000000 10.187198 0.000000\n0.000000 0.000000 10.334890\nAl Ga Br\n4 4 16\ndirect\n0.323154 0.250000 0.250000 Al\n0.676846 0.750000 0.750000 Al\n0.176846 0.750000 0.250000 Al\n0.823154 0.250000 0.750000 Al\n0.250000 0.000000 0.678446 Ga\n0.750000 0.000000 0.321554 Ga\n0.250000 0.500000 0.821554 Ga\n0.750000 0.500000 0.178446 Ga\n0.157276 0.181243 0.551656 Br\n0.842724 0.818757 0.448344 Br\n0.342724 0.818757 0.551656 Br\n0.342724 0.681243 0.948344 Br\n0.657276 0.181243 0.448344 Br\n0.657276 0.318757 0.051656 Br\n0.157276 0.318757 0.948344 Br\n0.842724 0.681243 0.051656 Br\n0.996489 0.044047 0.185702 Br\n0.003511 0.955953 0.814298 Br\n0.503511 0.955953 0.185702 Br\n0.503511 0.544047 0.314298 Br\n0.496489 0.044047 0.814298 Br\n0.496489 0.455953 0.685702 Br\n0.996489 0.455953 0.314298 Br\n0.003511 0.544047 0.685702 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Ga",
"Br"
],
"chemical_system": "Al-Br-Ga",
"density": 3.4377394390966205,
"density_atomic": 0.029836458525754304,
"volume": 804.3850103484508,
"volume_molar": 20.183832323135114,
"formula_full": "Al4 Ga4 Br16",
"formula_reduced": "AlGaBr4",
"formula_anonymous": "ABC4",
"energy": -76.81519632999999,
"energy_per_atom": -3.2006331804166663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.27119633,
"band_gap": 2.0756,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.984000Z",
"spacegroup": 52
},
{
"id": "mp-1096702",
"created_at": "2022-09-04T14:42:02.879130Z",
"structure_string": "Ti2 V1 Re1\n1.0\n-4.921013 5.399736 7.568182\n4.921013 -5.399736 7.568182\n4.921013 5.399736 -7.568182\nTi V Re\n2 1 1\ndirect\n0.000000 0.275798 0.275798 Ti\n0.000000 0.724202 0.724202 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"V",
"Re"
],
"chemical_system": "Re-Ti-V",
"density": 0.6871656844446256,
"density_atomic": 0.004972575582792552,
"volume": 804.4121066438647,
"volume_molar": 121.10707338143712,
"formula_full": "Ti2 V1 Re1",
"formula_reduced": "Ti2VRe",
"formula_anonymous": "ABC2",
"energy": -21.9873186,
"energy_per_atom": -5.49682965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.9873186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9967025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.846000Z",
"spacegroup": 71
},
{
"id": "mp-774591",
"created_at": "2022-09-04T14:41:16.454369Z",
"structure_string": "Li1 V18 O44\n1.0\n3.666441 0.000000 0.000000\n0.000000 10.279679 0.000000\n0.000000 4.983517 21.344415\nLi V O\n1 18 44\ndirect\n0.000000 0.465827 0.510367 Li\n0.500000 0.594554 0.026115 V\n0.000000 0.135611 0.093252 V\n0.500000 0.908870 0.059131 V\n0.500000 0.152776 0.286660 V\n0.000000 0.929650 0.251639 V\n0.500000 0.474099 0.311901 V\n0.000000 0.667446 0.362649 V\n0.500000 0.213708 0.431621 V\n0.000000 0.981854 0.407162 V\n0.500000 0.017113 0.592846 V\n0.000000 0.784505 0.568156 V\n0.500000 0.333734 0.636087 V\n0.000000 0.527078 0.687922 V\n0.500000 0.070472 0.748801 V\n0.000000 0.848357 0.713282 V\n0.000000 0.090547 0.940801 V\n0.500000 0.863978 0.906925 V\n0.000000 0.405175 0.973929 V\n0.000000 0.576094 0.003182 O\n0.500000 0.781631 0.006876 O\n0.500000 0.091494 0.080893 O\n0.000000 0.287042 0.102596 O\n0.000000 0.955793 0.044421 O\n0.500000 0.555610 0.100562 O\n0.000000 0.030153 0.172578 O\n0.500000 0.811342 0.127183 O\n0.500000 0.244040 0.217145 O\n0.500000 0.508747 0.237367 O\n0.000000 0.105142 0.303091 O\n0.000000 0.775728 0.244393 O\n0.500000 0.286578 0.333682 O\n0.500000 0.970366 0.265639 O\n0.000000 0.494297 0.333042 O\n0.500000 0.024022 0.390557 O\n0.500000 0.645227 0.340347 O\n0.000000 0.845701 0.352270 O\n0.000000 0.160588 0.426611 O\n0.500000 0.369428 0.440064 O\n0.000000 0.614293 0.438286 O\n0.500000 0.121390 0.520581 O\n0.000000 0.878424 0.479358 O\n0.500000 0.390450 0.559608 O\n0.000000 0.627599 0.560688 O\n0.500000 0.839097 0.573362 O\n0.500000 0.156789 0.646077 O\n0.000000 0.355418 0.657795 O\n0.000000 0.975322 0.609393 O\n0.500000 0.504395 0.667180 O\n0.000000 0.029754 0.734096 O\n0.000000 0.713249 0.666442 O\n0.500000 0.224644 0.755341 O\n0.500000 0.895421 0.696717 O\n0.000000 0.491459 0.762522 O\n0.000000 0.756130 0.782842 O\n0.000000 0.188820 0.872735 O\n0.500000 0.970409 0.827302 O\n0.000000 0.444455 0.899271 O\n0.500000 0.044342 0.955712 O\n0.500000 0.712903 0.897394 O\n0.000000 0.908984 0.918865 O\n0.000000 0.218347 0.993293 O\n0.500000 0.424026 0.996866 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.360145362351104,
"density_atomic": 0.07831267143640117,
"volume": 804.4675126574273,
"volume_molar": 7.6898676159843005,
"formula_full": "Li1 V18 O44",
"formula_reduced": "LiV18O44",
"formula_anonymous": "AB18C44",
"energy": -527.71325841,
"energy_per_atom": -8.376400927142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.88525841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0952894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.363000Z",
"spacegroup": 6
},
{
"id": "mp-1197301",
"created_at": "2022-09-04T14:46:05.666087Z",
"structure_string": "Np8 S4 O40\n1.0\n10.694300 0.000000 0.000000\n0.000000 5.986773 0.000000\n-1.362710 0.000000 12.565038\nNp S O\n8 4 40\ndirect\n0.387022 0.788835 0.170111 Np\n0.612978 0.288835 0.329889 Np\n0.612978 0.211165 0.829889 Np\n0.387022 0.711165 0.670111 Np\n0.099009 0.311048 0.170338 Np\n0.900991 0.811048 0.329662 Np\n0.900991 0.688952 0.829662 Np\n0.099009 0.188952 0.670338 Np\n0.232981 0.605538 0.394964 S\n0.767019 0.105538 0.105036 S\n0.767019 0.394462 0.605036 S\n0.232981 0.894462 0.894964 S\n0.108539 0.694503 0.412226 O\n0.891461 0.194503 0.087774 O\n0.891461 0.305497 0.587774 O\n0.108539 0.805497 0.912226 O\n0.309479 0.561905 0.496364 O\n0.690521 0.061905 0.003636 O\n0.690521 0.438095 0.503636 O\n0.309479 0.938095 0.996364 O\n0.302296 0.770268 0.332060 O\n0.697704 0.270268 0.167940 O\n0.697704 0.229732 0.667940 O\n0.302296 0.729732 0.832060 O\n0.217410 0.390410 0.333151 O\n0.782590 0.890410 0.166849 O\n0.782590 0.609590 0.666849 O\n0.217410 0.109590 0.833151 O\n0.508417 0.692956 0.087969 O\n0.491583 0.192956 0.412031 O\n0.491583 0.307044 0.912031 O\n0.508417 0.807044 0.587969 O\n0.105742 0.337932 0.026183 O\n0.894258 0.837932 0.473817 O\n0.894258 0.662068 0.973817 O\n0.105742 0.162068 0.526183 O\n0.285869 0.543965 0.142978 O\n0.714131 0.043965 0.357022 O\n0.714131 0.456035 0.857022 O\n0.285869 0.956035 0.642978 O\n0.472686 0.048768 0.209324 O\n0.527314 0.548768 0.290676 O\n0.527314 0.951232 0.790676 O\n0.472686 0.451232 0.709324 O\n0.016397 0.569708 0.201675 O\n0.983603 0.069708 0.298325 O\n0.983603 0.430292 0.798325 O\n0.016397 0.930292 0.701675 O\n0.188644 0.048463 0.171646 O\n0.811356 0.548463 0.328354 O\n0.811356 0.951537 0.828354 O\n0.188644 0.451537 0.671646 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Np",
"S",
"O"
],
"chemical_system": "Np-O-S",
"density": 5.499368594456665,
"density_atomic": 0.06463896338297678,
"volume": 804.4683466210203,
"volume_molar": 9.316580039069722,
"formula_full": "Np8 S4 O40",
"formula_reduced": "Np2SO10",
"formula_anonymous": "AB2C10",
"energy": -450.3646655,
"energy_per_atom": -8.660858951923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.8846655,
"band_gap": 1.1237,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0913483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.886000Z",
"spacegroup": 14
},
{
"id": "mp-1204256",
"created_at": "2022-09-04T14:41:48.373104Z",
"structure_string": "U4 Co2 As4 O40\n1.0\n7.156042 0.000000 0.000000\n1.202609 8.923206 0.000000\n1.284612 1.947193 12.598774\nU Co As O\n4 2 4 40\ndirect\n0.764643 0.291460 0.590624 U\n0.235357 0.708540 0.409376 U\n0.777837 0.781543 0.083064 U\n0.222163 0.218457 0.916936 U\n0.679456 0.637689 0.742508 Co\n0.320544 0.362311 0.257492 Co\n0.747666 0.130008 0.878246 As\n0.252334 0.869992 0.121754 As\n0.755661 0.622929 0.371719 As\n0.244339 0.377071 0.628281 As\n0.743572 0.942685 0.931045 O\n0.256428 0.057315 0.068955 O\n0.793348 0.123646 0.520385 O\n0.206652 0.876354 0.479615 O\n0.815575 0.621758 0.010062 O\n0.184425 0.378242 0.989938 O\n0.912863 0.203007 0.936234 O\n0.087137 0.796993 0.063766 O\n0.533345 0.233212 0.901566 O\n0.466655 0.766788 0.098434 O\n0.541439 0.730407 0.392661 O\n0.458561 0.269593 0.607339 O\n0.927115 0.698195 0.424083 O\n0.072885 0.301805 0.575917 O\n0.738936 0.442259 0.437549 O\n0.261064 0.557741 0.562451 O\n0.802805 0.142426 0.743559 O\n0.197195 0.857574 0.256441 O\n0.720600 0.465350 0.661656 O\n0.279400 0.534650 0.338344 O\n0.740800 0.941209 0.156638 O\n0.259200 0.058791 0.843362 O\n0.809276 0.620168 0.239136 O\n0.190724 0.379832 0.760864 O\n0.595152 0.801438 0.795603 O\n0.404848 0.198562 0.204397 O\n0.444553 0.714411 0.687980 O\n0.555447 0.285589 0.312020 O\n0.843187 0.732147 0.648213 O\n0.156813 0.267853 0.351787 O\n0.877732 0.582299 0.808808 O\n0.122268 0.417701 0.191192 O\n0.509580 0.543372 0.830072 O\n0.490420 0.456628 0.169928 O\n0.044278 0.858096 0.718668 O\n0.955722 0.141904 0.281332 O\n0.225730 0.743106 0.829995 O\n0.774270 0.256894 0.170005 O\n0.614350 0.012038 0.442383 O\n0.385650 0.987962 0.557617 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"U",
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O-U",
"density": 4.148071518707169,
"density_atomic": 0.06215097109699697,
"volume": 804.4926590441628,
"volume_molar": 9.689536066301272,
"formula_full": "U4 Co2 As4 O40",
"formula_reduced": "U2Co(AsO10)2",
"formula_anonymous": "AB2C2D20",
"energy": -340.55877364,
"energy_per_atom": -6.8111754728000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.80277364,
"band_gap": 0.0119,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9921982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.934000Z",
"spacegroup": 2
},
{
"id": "mp-1095713",
"created_at": "2022-09-04T14:41:06.764371Z",
"structure_string": "Cu1 Ag1 Pd2\n1.0\n-4.982115 5.331237 7.572205\n4.982115 -5.331237 7.572205\n4.982115 5.331237 -7.572205\nCu Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ag\n0.000000 0.236275 0.236275 Pd\n0.000000 0.763725 0.763725 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"Pd"
],
"chemical_system": "Ag-Cu-Pd",
"density": 0.7931286331713118,
"density_atomic": 0.0049720547193963195,
"volume": 804.496375390989,
"volume_molar": 121.1197603378584,
"formula_full": "Cu1 Ag1 Pd2",
"formula_reduced": "CuAgPd2",
"formula_anonymous": "ABC2",
"energy": -8.69819802,
"energy_per_atom": -2.174549505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.69819802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3331941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.371000Z",
"spacegroup": 71
},
{
"id": "mp-1200135",
"created_at": "2022-09-04T14:46:41.557983Z",
"structure_string": "Ca4 N8 O40\n1.0\n8.796513 0.000000 0.000000\n0.000000 6.423116 0.000000\n0.000000 4.757005 14.239092\nCa N O\n4 8 40\ndirect\n0.913787 0.137816 0.851295 Ca\n0.586213 0.137816 0.351295 Ca\n0.086213 0.862184 0.148705 Ca\n0.413787 0.862184 0.648705 Ca\n0.878356 0.442053 0.668756 N\n0.621644 0.442053 0.168756 N\n0.121644 0.557947 0.331244 N\n0.378356 0.557947 0.831244 N\n0.239338 0.988844 0.918843 N\n0.260662 0.988844 0.418843 N\n0.760662 0.011156 0.081157 N\n0.739338 0.011156 0.581157 N\n0.000127 0.429601 0.717634 O\n0.499873 0.429601 0.217634 O\n0.999873 0.570399 0.282366 O\n0.500127 0.570399 0.782366 O\n0.765293 0.325389 0.712077 O\n0.734707 0.325389 0.212077 O\n0.234707 0.674611 0.287923 O\n0.265293 0.674611 0.787923 O\n0.870903 0.556856 0.586217 O\n0.629097 0.556856 0.086217 O\n0.129097 0.443144 0.413783 O\n0.370903 0.443144 0.913783 O\n0.141653 0.950914 0.987214 O\n0.358347 0.950914 0.487214 O\n0.858347 0.049086 0.012786 O\n0.641653 0.049086 0.512786 O\n0.183415 0.090285 0.837808 O\n0.316585 0.090285 0.337808 O\n0.816585 0.909715 0.162192 O\n0.683415 0.909715 0.662192 O\n0.371721 0.931261 0.931190 O\n0.128279 0.931261 0.431190 O\n0.628279 0.068739 0.068810 O\n0.871721 0.068739 0.568810 O\n0.792398 0.686510 0.848624 O\n0.707602 0.686510 0.348624 O\n0.207602 0.313490 0.151376 O\n0.292398 0.313490 0.651376 O\n0.720290 0.786306 0.898504 O\n0.779710 0.786306 0.398504 O\n0.279710 0.213694 0.101496 O\n0.220290 0.213694 0.601496 O\n0.033598 0.506783 0.963095 O\n0.466402 0.506783 0.463095 O\n0.966402 0.493217 0.036905 O\n0.533598 0.493217 0.536905 O\n0.895720 0.802813 0.791981 O\n0.604280 0.802813 0.291981 O\n0.104280 0.197187 0.208019 O\n0.395720 0.197187 0.708019 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ca",
"N",
"O"
],
"chemical_system": "Ca-N-O",
"density": 1.8830765062788446,
"density_atomic": 0.06463455057865555,
"volume": 804.5232702085516,
"volume_molar": 9.317216111329639,
"formula_full": "Ca4 N8 O40",
"formula_reduced": "Ca(NO5)2",
"formula_anonymous": "AB2C10",
"energy": -300.87701474,
"energy_per_atom": -5.786096437307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.87701474,
"band_gap": 0.1522000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9340883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.171000Z",
"spacegroup": 14
},
{
"id": "mp-1193658",
"created_at": "2022-09-04T14:41:12.650501Z",
"structure_string": "Y12 Te12 N4\n1.0\n12.011041 0.000000 0.000000\n0.000000 8.138425 0.000000\n0.000000 2.806256 8.230582\nY Te N\n12 12 4\ndirect\n0.023571 0.602886 0.137266 Y\n0.523571 0.397114 0.362734 Y\n0.976429 0.397114 0.862734 Y\n0.476429 0.602886 0.637266 Y\n0.412148 0.839240 0.204273 Y\n0.912148 0.160760 0.295727 Y\n0.587852 0.160760 0.795727 Y\n0.087852 0.839240 0.704273 Y\n0.709767 0.765978 0.346444 Y\n0.209767 0.234022 0.153556 Y\n0.290233 0.234022 0.653556 Y\n0.790233 0.765978 0.846444 Y\n0.979264 0.776825 0.412628 Te\n0.479264 0.223175 0.087372 Te\n0.020736 0.223175 0.587372 Te\n0.520736 0.776825 0.912628 Te\n0.266088 0.508628 0.312695 Te\n0.766088 0.491372 0.187305 Te\n0.733912 0.491372 0.687305 Te\n0.233912 0.508628 0.812695 Te\n0.307313 0.954461 0.481833 Te\n0.807313 0.045539 0.018167 Te\n0.692687 0.045539 0.518167 Te\n0.192687 0.954461 0.981833 Te\n0.535012 0.672762 0.376278 N\n0.035012 0.327238 0.123722 N\n0.464988 0.327238 0.623722 N\n0.964988 0.672762 0.876278 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Te",
"N"
],
"chemical_system": "N-Te-Y",
"density": 5.477902870581928,
"density_atomic": 0.0348021817097971,
"volume": 804.5472618205937,
"volume_molar": 17.303917352700676,
"formula_full": "Y12 Te12 N4",
"formula_reduced": "Y3Te3N",
"formula_anonymous": "AB3C3",
"energy": -197.3967971,
"energy_per_atom": -7.049885610714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.8887971,
"band_gap": 1.1243999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.426000Z",
"spacegroup": 14
},
{
"id": "mp-1208707",
"created_at": "2022-09-04T14:39:09.734266Z",
"structure_string": "Sr4 Li4 Ti12 Cr8 O44\n1.0\n5.812080 0.000000 0.000000\n0.000000 9.961452 0.000000\n0.000000 0.000000 13.897537\nSr Li Ti Cr O\n4 4 12 8 44\ndirect\n0.250000 0.603017 0.595453 Sr\n0.750000 0.396983 0.404547 Sr\n0.750000 0.103017 0.904547 Sr\n0.250000 0.896983 0.095453 Sr\n0.250000 0.578931 0.040204 Li\n0.750000 0.421069 0.959796 Li\n0.750000 0.078931 0.459796 Li\n0.250000 0.921069 0.540204 Li\n0.250000 0.229903 0.002334 Ti\n0.750000 0.770097 0.997666 Ti\n0.750000 0.729903 0.497666 Ti\n0.250000 0.270097 0.502334 Ti\n0.250000 0.568386 0.332509 Ti\n0.750000 0.431614 0.667491 Ti\n0.750000 0.068386 0.167491 Ti\n0.250000 0.931614 0.832509 Ti\n0.250000 0.108648 0.332309 Ti\n0.750000 0.891352 0.667691 Ti\n0.750000 0.608648 0.167691 Ti\n0.250000 0.391352 0.832309 Ti\n0.001481 0.335994 0.171859 Cr\n0.998519 0.664006 0.828141 Cr\n0.998519 0.835994 0.328141 Cr\n0.501481 0.664006 0.828141 Cr\n0.001481 0.164006 0.671859 Cr\n0.498519 0.335994 0.171859 Cr\n0.498519 0.164006 0.671859 Cr\n0.501481 0.835994 0.328141 Cr\n0.250000 0.440185 0.434890 O\n0.750000 0.559815 0.565110 O\n0.750000 0.940185 0.065110 O\n0.250000 0.059815 0.934890 O\n0.250000 0.396477 0.086802 O\n0.750000 0.603523 0.913198 O\n0.750000 0.896477 0.413198 O\n0.250000 0.103523 0.586802 O\n0.027459 0.183704 0.413880 O\n0.972541 0.816296 0.586120 O\n0.972541 0.683704 0.086120 O\n0.527459 0.816296 0.586120 O\n0.027459 0.316296 0.913880 O\n0.472541 0.183704 0.413880 O\n0.472541 0.316296 0.913880 O\n0.527459 0.683704 0.086120 O\n0.250000 0.927832 0.396896 O\n0.750000 0.072168 0.603104 O\n0.750000 0.427832 0.103104 O\n0.250000 0.572168 0.896896 O\n0.505251 0.173477 0.086210 O\n0.494749 0.826523 0.913790 O\n0.494749 0.673477 0.413790 O\n0.005251 0.826523 0.913790 O\n0.505251 0.326523 0.586210 O\n0.994749 0.173477 0.086210 O\n0.994749 0.326523 0.586210 O\n0.005251 0.673477 0.413790 O\n0.250000 0.748883 0.260919 O\n0.750000 0.251117 0.739081 O\n0.750000 0.248883 0.239081 O\n0.250000 0.751117 0.760919 O\n0.250000 0.254372 0.244935 O\n0.750000 0.745628 0.755065 O\n0.750000 0.754372 0.255065 O\n0.250000 0.245628 0.744935 O\n0.999849 0.999557 0.243735 O\n0.000151 0.000443 0.756265 O\n0.000151 0.499557 0.256265 O\n0.499849 0.000443 0.756265 O\n0.999849 0.500443 0.743735 O\n0.500151 0.999557 0.243735 O\n0.500151 0.500443 0.743735 O\n0.499849 0.499557 0.256265 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Ti",
"density": 4.277307868110996,
"density_atomic": 0.08948297766145935,
"volume": 804.6223078583433,
"volume_molar": 6.729928884109719,
"formula_full": "Sr4 Li4 Ti12 Cr8 O44",
"formula_reduced": "SrLiTi3Cr2O11",
"formula_anonymous": "ABC2D3E11",
"energy": -621.4774373,
"energy_per_atom": -8.63163107361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.2574373,
"band_gap": 0.2061000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9967813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.157000Z",
"spacegroup": 62
},
{
"id": "mp-684031",
"created_at": "2022-09-04T14:44:05.200377Z",
"structure_string": "Mg6 Ti4 Al36\n1.0\n0.000000 7.382370 7.382370\n7.382370 0.000000 7.382370\n7.382370 7.382370 0.000000\nMg Ti Al\n6 4 36\ndirect\n0.250000 0.250000 0.250000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.449773 0.182072 0.449773 Al\n0.888790 0.888790 0.611210 Al\n0.888790 0.611210 0.611210 Al\n0.182072 0.449773 0.449773 Al\n0.361210 0.638790 0.361210 Al\n0.331618 0.800227 0.067928 Al\n0.918382 0.182072 0.449773 Al\n0.449773 0.918382 0.449773 Al\n0.800227 0.067928 0.331618 Al\n0.638790 0.361210 0.361210 Al\n0.638790 0.361210 0.638790 Al\n0.331618 0.800227 0.800227 Al\n0.800227 0.331618 0.067928 Al\n0.800227 0.331618 0.800227 Al\n0.449773 0.918382 0.182072 Al\n0.638790 0.638790 0.361210 Al\n0.918382 0.449773 0.449773 Al\n0.067928 0.331618 0.800227 Al\n0.361210 0.638790 0.638790 Al\n0.449773 0.182072 0.918382 Al\n0.331618 0.067928 0.800227 Al\n0.182072 0.918382 0.449773 Al\n0.182072 0.449773 0.918382 Al\n0.611210 0.888790 0.611210 Al\n0.067928 0.800227 0.331618 Al\n0.800227 0.800227 0.067928 Al\n0.918382 0.449773 0.182072 Al\n0.611210 0.888790 0.888790 Al\n0.888790 0.611210 0.888790 Al\n0.449773 0.449773 0.182072 Al\n0.611210 0.611210 0.888790 Al\n0.449773 0.449773 0.918382 Al\n0.067928 0.800227 0.800227 Al\n0.361210 0.361210 0.638790 Al\n0.800227 0.800227 0.331618 Al\n0.800227 0.067928 0.800227 Al\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Al"
],
"chemical_system": "Al-Mg-Ti",
"density": 2.7005341582199587,
"density_atomic": 0.05716634317076934,
"volume": 804.6692765109561,
"volume_molar": 10.534416626948566,
"formula_full": "Mg6 Ti4 Al36",
"formula_reduced": "Mg3(TiAl9)2",
"formula_anonymous": "A2B3C18",
"energy": -183.41147778,
"energy_per_atom": -3.9872060386956525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.41147778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.206000Z",
"spacegroup": 227
},
{
"id": "mp-28500",
"created_at": "2022-09-04T14:40:36.793396Z",
"structure_string": "U4 Te20\n1.0\n4.266549 0.000000 0.000000\n0.000000 10.506942 0.000000\n0.000000 0.000000 17.950241\nU Te\n4 20\ndirect\n0.395296 0.250000 0.586258 U\n0.604704 0.750000 0.413742 U\n0.895296 0.750000 0.913742 U\n0.104704 0.250000 0.086258 U\n0.887255 0.430478 0.660241 Te\n0.880871 0.250000 0.461500 Te\n0.000000 0.500000 0.000000 Te\n0.119129 0.750000 0.538500 Te\n0.823652 0.750000 0.243804 Te\n0.676348 0.750000 0.743804 Te\n0.619129 0.250000 0.961500 Te\n0.176348 0.250000 0.756196 Te\n0.887255 0.069522 0.660241 Te\n0.323652 0.250000 0.256196 Te\n0.500000 0.000000 0.500000 Te\n0.612745 0.430478 0.160241 Te\n0.500000 0.500000 0.500000 Te\n0.112745 0.569522 0.339759 Te\n0.380871 0.750000 0.038500 Te\n0.000000 0.000000 0.000000 Te\n0.612745 0.069522 0.160241 Te\n0.387255 0.569522 0.839759 Te\n0.112745 0.930478 0.339759 Te\n0.387255 0.930478 0.839759 Te\n",
"nsites": 24,
"nelements": 2,
"elements": [
"U",
"Te"
],
"chemical_system": "Te-U",
"density": 7.231096728488126,
"density_atomic": 0.0298255104593613,
"volume": 804.680276392961,
"volume_molar": 20.191241213475482,
"formula_full": "U4 Te20",
"formula_reduced": "UTe5",
"formula_anonymous": "AB5",
"energy": -123.94315499,
"energy_per_atom": -5.1642981245833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.50315499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9953225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.764000Z",
"spacegroup": 62
}
]
}