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=is_gap_direct&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12192",
"results": [
{
"id": "mp-1209746",
"created_at": "2022-09-04T14:48:13.180273Z",
"structure_string": "Pr12 Se12 N4\n1.0\n4.187094 0.000000 0.000000\n0.000000 12.881121 0.000000\n0.000000 0.000000 13.590269\nPr Se N\n12 12 4\ndirect\n0.250000 0.716435 0.865767 Pr\n0.750000 0.283565 0.134233 Pr\n0.750000 0.783565 0.365767 Pr\n0.250000 0.216435 0.634233 Pr\n0.250000 0.580534 0.630602 Pr\n0.750000 0.419466 0.369398 Pr\n0.750000 0.919466 0.130602 Pr\n0.250000 0.080534 0.869398 Pr\n0.250000 0.533977 0.153955 Pr\n0.750000 0.466023 0.846045 Pr\n0.750000 0.966023 0.653955 Pr\n0.250000 0.033977 0.346045 Pr\n0.250000 0.767305 0.195435 Se\n0.750000 0.232695 0.804565 Se\n0.750000 0.732695 0.695435 Se\n0.250000 0.267305 0.304565 Se\n0.250000 0.084109 0.108117 Se\n0.750000 0.915891 0.891883 Se\n0.750000 0.415891 0.608117 Se\n0.250000 0.584109 0.391883 Se\n0.250000 0.863827 0.500430 Se\n0.750000 0.136173 0.499570 Se\n0.750000 0.636173 0.000430 Se\n0.250000 0.363827 0.999570 Se\n0.250000 0.549255 0.796867 N\n0.750000 0.450745 0.203133 N\n0.750000 0.950745 0.296867 N\n0.250000 0.049255 0.703133 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Se",
"N"
],
"chemical_system": "N-Pr-Se",
"density": 6.104118628302972,
"density_atomic": 0.03820002151937317,
"volume": 732.9838802787003,
"volume_molar": 15.76475750660472,
"formula_full": "Pr12 Se12 N4",
"formula_reduced": "Pr3Se3N",
"formula_anonymous": "AB3C3",
"energy": -189.65666634,
"energy_per_atom": -6.773452369285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.54866634,
"band_gap": 0.976,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.832000Z",
"spacegroup": 62
},
{
"id": "mp-1196015",
"created_at": "2022-09-04T14:48:15.706820Z",
"structure_string": "Cs8 P4 Au4 S16\n1.0\n7.154088 0.000000 0.000000\n0.000000 7.290651 0.000000\n0.000000 0.000000 20.458374\nCs P Au S\n8 4 4 16\ndirect\n0.790822 0.250000 0.515528 Cs\n0.209178 0.750000 0.484472 Cs\n0.790822 0.750000 0.984472 Cs\n0.209178 0.250000 0.015528 Cs\n0.406197 0.250000 0.334117 Cs\n0.593803 0.750000 0.665883 Cs\n0.406197 0.750000 0.165883 Cs\n0.593803 0.250000 0.834117 Cs\n0.276502 0.250000 0.613739 P\n0.723498 0.750000 0.386261 P\n0.276502 0.750000 0.886261 P\n0.723498 0.250000 0.113739 P\n0.121264 0.000000 0.750000 Au\n0.878736 0.500000 0.250000 Au\n0.878736 0.000000 0.250000 Au\n0.121264 0.500000 0.750000 Au\n0.525768 0.250000 0.660356 S\n0.474232 0.750000 0.339644 S\n0.525768 0.750000 0.839644 S\n0.474232 0.250000 0.160356 S\n0.121348 0.012693 0.636642 S\n0.878652 0.512693 0.363358 S\n0.121348 0.987307 0.863358 S\n0.878652 0.487307 0.136642 S\n0.878652 0.987307 0.363358 S\n0.121348 0.487307 0.636642 S\n0.878652 0.012693 0.136642 S\n0.121348 0.512693 0.863358 S\n0.290206 0.250000 0.514422 S\n0.709794 0.750000 0.485578 S\n0.290206 0.750000 0.985578 S\n0.709794 0.250000 0.014422 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"P",
"Au",
"S"
],
"chemical_system": "Au-Cs-P-S",
"density": 3.8718240834991167,
"density_atomic": 0.02998874403848298,
"volume": 1067.0670288470928,
"volume_molar": 20.081337025225544,
"formula_full": "Cs8 P4 Au4 S16",
"formula_reduced": "Cs2PAuS4",
"formula_anonymous": "ABC2D4",
"energy": -141.48313969,
"energy_per_atom": -4.4213481153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.43513969,
"band_gap": 2.1538000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.549000Z",
"spacegroup": 57
},
{
"id": "mp-1013726",
"created_at": "2022-09-04T14:48:15.708939Z",
"structure_string": "Cd8 S2 F12\n1.0\n8.005215 0.000000 0.000000\n0.000000 8.005215 0.000000\n0.000000 0.000000 5.611370\nCd S F\n8 2 12\ndirect\n0.500000 0.763666 0.233270 Cd\n0.500000 0.236334 0.233270 Cd\n0.263666 0.000000 0.733270 Cd\n0.736334 0.000000 0.733270 Cd\n0.000000 0.736334 0.266730 Cd\n0.000000 0.263666 0.266730 Cd\n0.236334 0.500000 0.766730 Cd\n0.763666 0.500000 0.766730 Cd\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.286186 0.286186 0.500000 F\n0.286186 0.713814 0.500000 F\n0.713814 0.286186 0.500000 F\n0.713814 0.713814 0.500000 F\n0.786186 0.786186 0.000000 F\n0.786186 0.213814 0.000000 F\n0.213814 0.786186 0.000000 F\n0.213814 0.213814 0.000000 F\n0.500000 0.000000 0.971805 F\n0.500000 0.000000 0.471805 F\n0.000000 0.500000 0.528195 F\n0.000000 0.500000 0.028195 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"S",
"F"
],
"chemical_system": "Cd-F-S",
"density": 5.501629789336784,
"density_atomic": 0.061179760696112695,
"volume": 359.5960453208811,
"volume_molar": 9.843354553007662,
"formula_full": "Cd8 S2 F12",
"formula_reduced": "Cd4SF6",
"formula_anonymous": "AB4C6",
"energy": -86.59614402,
"energy_per_atom": -3.9361883645454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.04614402,
"band_gap": 1.8553,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.400000Z",
"spacegroup": 137
},
{
"id": "mp-1214132",
"created_at": "2022-09-04T14:48:22.177630Z",
"structure_string": "Ca32 Si8 P32\n1.0\n11.881588 0.000000 0.000000\n0.000000 11.881588 0.000000\n0.000000 0.000000 11.881588\nCa Si P\n32 8 32\ndirect\n0.354365 0.354365 0.354365 Ca\n0.645635 0.645635 0.354365 Ca\n0.645635 0.354365 0.645635 Ca\n0.854365 0.854365 0.854365 Ca\n0.354365 0.645635 0.645635 Ca\n0.145635 0.145635 0.854365 Ca\n0.854365 0.145635 0.145635 Ca\n0.145635 0.854365 0.145635 Ca\n0.094823 0.133059 0.354668 Ca\n0.905177 0.866941 0.354668 Ca\n0.905177 0.133059 0.645332 Ca\n0.354668 0.094823 0.133059 Ca\n0.633059 0.594823 0.854668 Ca\n0.094823 0.866941 0.645332 Ca\n0.354668 0.905177 0.866941 Ca\n0.366941 0.405177 0.854668 Ca\n0.645332 0.905177 0.133059 Ca\n0.633059 0.405177 0.145332 Ca\n0.645332 0.094823 0.866941 Ca\n0.366941 0.594823 0.145332 Ca\n0.133059 0.354668 0.094823 Ca\n0.594823 0.854668 0.633059 Ca\n0.133059 0.645332 0.905177 Ca\n0.405177 0.145332 0.633059 Ca\n0.866941 0.645332 0.094823 Ca\n0.594823 0.145332 0.366941 Ca\n0.866941 0.354668 0.905177 Ca\n0.405177 0.854668 0.366941 Ca\n0.854668 0.633059 0.594823 Ca\n0.854668 0.366941 0.405177 Ca\n0.145332 0.366941 0.594823 Ca\n0.145332 0.633059 0.405177 Ca\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.108028 0.381630 0.353454 P\n0.891972 0.618370 0.353454 P\n0.891972 0.381630 0.646546 P\n0.353454 0.108028 0.381630 P\n0.881630 0.608028 0.853454 P\n0.108028 0.618370 0.646546 P\n0.353454 0.891972 0.618370 P\n0.118370 0.391972 0.853454 P\n0.646546 0.891972 0.381630 P\n0.881630 0.391972 0.146546 P\n0.646546 0.108028 0.618370 P\n0.118370 0.608028 0.146546 P\n0.381630 0.353454 0.108028 P\n0.608028 0.853454 0.881630 P\n0.381630 0.646546 0.891972 P\n0.391972 0.146546 0.881630 P\n0.618370 0.646546 0.108028 P\n0.608028 0.146546 0.118370 P\n0.618370 0.353454 0.891972 P\n0.391972 0.853454 0.118370 P\n0.853454 0.881630 0.608028 P\n0.853454 0.118370 0.391972 P\n0.146546 0.118370 0.608028 P\n0.146546 0.881630 0.391972 P\n0.109753 0.109753 0.109753 P\n0.890247 0.890247 0.109753 P\n0.890247 0.109753 0.890247 P\n0.609753 0.609753 0.609753 P\n0.109753 0.890247 0.890247 P\n0.390247 0.390247 0.609753 P\n0.609753 0.390247 0.390247 P\n0.390247 0.609753 0.390247 P\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"Si",
"P"
],
"chemical_system": "Ca-P-Si",
"density": 2.473302513229633,
"density_atomic": 0.04292487406292537,
"volume": 1677.3491261605611,
"volume_molar": 14.02948964083597,
"formula_full": "Ca32 Si8 P32",
"formula_reduced": "Ca4SiP4",
"formula_anonymous": "AB4C4",
"energy": -355.74642583,
"energy_per_atom": -4.940922580972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.74642583,
"band_gap": 1.1988000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0343271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.330000Z",
"spacegroup": 218
},
{
"id": "mp-770624",
"created_at": "2022-09-04T14:48:22.014713Z",
"structure_string": "Li16 Co8 P8 O32 F8\n1.0\n5.130515 0.000000 0.000000\n0.000000 11.368743 0.000000\n0.000000 0.000000 12.970569\nLi Co P O F\n16 8 8 32 8\ndirect\n0.223561 0.178412 0.240645 Li\n0.223561 0.678412 0.759355 Li\n0.234318 0.399297 0.630806 Li\n0.234318 0.899297 0.369194 Li\n0.265682 0.399297 0.130806 Li\n0.265682 0.899297 0.869194 Li\n0.276439 0.678412 0.259355 Li\n0.276439 0.178412 0.740645 Li\n0.723561 0.821588 0.259355 Li\n0.723561 0.321588 0.740645 Li\n0.734318 0.100703 0.130806 Li\n0.734318 0.600703 0.869194 Li\n0.765682 0.600703 0.369194 Li\n0.765682 0.100703 0.630806 Li\n0.776439 0.321588 0.240645 Li\n0.776439 0.821588 0.759355 Li\n0.217523 0.669357 0.489877 Co\n0.217523 0.169357 0.510123 Co\n0.282477 0.169357 0.010123 Co\n0.282477 0.669357 0.989877 Co\n0.717523 0.330643 0.010123 Co\n0.717523 0.830643 0.989877 Co\n0.782477 0.330643 0.510123 Co\n0.782477 0.830643 0.489877 Co\n0.205846 0.913783 0.126712 P\n0.205846 0.413783 0.873288 P\n0.294154 0.413783 0.373288 P\n0.294154 0.913783 0.626712 P\n0.705846 0.086217 0.373288 P\n0.705846 0.586217 0.626712 P\n0.794154 0.586217 0.126712 P\n0.794154 0.086217 0.873288 P\n0.098574 0.600068 0.118342 O\n0.098574 0.100068 0.881658 O\n0.169819 0.353394 0.470633 O\n0.169819 0.853394 0.529367 O\n0.185135 0.357054 0.275389 O\n0.185135 0.857054 0.724611 O\n0.220511 0.046454 0.624735 O\n0.220511 0.546454 0.375265 O\n0.279489 0.046454 0.124735 O\n0.279489 0.546454 0.875265 O\n0.314865 0.857054 0.224611 O\n0.314865 0.357054 0.775389 O\n0.330181 0.353394 0.970633 O\n0.330181 0.853394 0.029367 O\n0.401426 0.600068 0.618342 O\n0.401426 0.100068 0.381658 O\n0.598574 0.899932 0.618342 O\n0.598574 0.399932 0.381658 O\n0.669819 0.646606 0.029367 O\n0.669819 0.146606 0.970633 O\n0.685135 0.642946 0.224611 O\n0.685135 0.142946 0.775389 O\n0.720511 0.453546 0.124735 O\n0.720511 0.953546 0.875265 O\n0.779489 0.953546 0.375265 O\n0.779489 0.453546 0.624735 O\n0.814865 0.142946 0.275389 O\n0.814865 0.642946 0.724611 O\n0.830181 0.146606 0.470633 O\n0.830181 0.646606 0.529367 O\n0.901426 0.899932 0.118342 O\n0.901426 0.399932 0.881658 O\n0.000000 0.250000 0.100338 F\n0.000000 0.250000 0.638266 F\n0.000000 0.750000 0.361734 F\n0.000000 0.750000 0.899662 F\n0.500000 0.250000 0.600338 F\n0.500000 0.250000 0.138266 F\n0.500000 0.750000 0.399662 F\n0.500000 0.750000 0.861734 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2798089723015247,
"density_atomic": 0.09516999738366927,
"volume": 756.5409475608,
"volume_molar": 6.327772329048495,
"formula_full": "Li16 Co8 P8 O32 F8",
"formula_reduced": "Li2CoPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -486.25108477,
"energy_per_atom": -6.753487288472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.46708477,
"band_gap": 2.6473000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.542000Z",
"spacegroup": 60
},
{
"id": "mp-759768",
"created_at": "2022-09-04T14:48:15.302335Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.301141 0.000000 0.000000\n0.066757 9.073778 0.000000\n0.117431 0.087727 10.110532\nLi Fe B O\n3 8 8 24\ndirect\n0.655739 0.987240 0.841139 Li\n0.342256 0.000221 0.122712 Li\n0.155054 0.493312 0.840885 Li\n0.838590 0.828450 0.124217 Fe\n0.156173 0.838270 0.374020 Fe\n0.665279 0.654912 0.872747 Fe\n0.349107 0.670759 0.618943 Fe\n0.663769 0.334651 0.369076 Fe\n0.847253 0.168764 0.618942 Fe\n0.335861 0.340526 0.121517 Fe\n0.155942 0.156651 0.871533 Fe\n0.841005 0.831550 0.628684 B\n0.664865 0.663752 0.369849 B\n0.167281 0.830789 0.877252 B\n0.337252 0.671344 0.117645 B\n0.662721 0.328681 0.872597 B\n0.339353 0.330506 0.625117 B\n0.831734 0.164237 0.122136 B\n0.174137 0.173274 0.362114 B\n0.747299 0.971322 0.647178 O\n0.912337 0.831117 0.916054 O\n0.308129 0.956658 0.891188 O\n0.791103 0.785944 0.316349 O\n0.695212 0.711651 0.666677 O\n0.202072 0.799056 0.152262 O\n0.081806 0.810710 0.578895 O\n0.585663 0.689087 0.076205 O\n0.772905 0.527483 0.365351 O\n0.428165 0.685320 0.427405 O\n0.275445 0.701114 0.827906 O\n0.803433 0.452517 0.870548 O\n0.227757 0.536960 0.117856 O\n0.695689 0.287795 0.163794 O\n0.573405 0.302544 0.565091 O\n0.260486 0.470136 0.651132 O\n0.410457 0.327946 0.920305 O\n0.934737 0.194894 0.422290 O\n0.765964 0.195155 0.825641 O\n0.303281 0.302430 0.321643 O\n0.192706 0.211379 0.666021 O\n0.715080 0.030280 0.112243 O\n0.087224 0.179300 0.086546 O\n0.271678 0.039380 0.338891 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2029239540575625,
"density_atomic": 0.08841723759182252,
"volume": 486.33050716319775,
"volume_molar": 6.811048302369686,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.60903023,
"energy_per_atom": -7.967651865813953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.07303023,
"band_gap": 0.8362999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0100954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.026000Z",
"spacegroup": 1
},
{
"id": "mp-1223502",
"created_at": "2022-09-04T14:48:15.315577Z",
"structure_string": "K2 Ba4 V4 Cl2 O14\n1.0\n2.946875 -5.104138 0.000000\n2.946875 5.104138 0.000000\n0.000000 0.000000 15.273657\nK Ba V Cl O\n2 4 4 2 14\ndirect\n0.333333 0.666667 0.951567 K\n0.666667 0.333333 0.451567 K\n0.333333 0.666667 0.251698 Ba\n0.666667 0.333333 0.751698 Ba\n0.666667 0.333333 0.043265 Ba\n0.333333 0.666667 0.543265 Ba\n0.000000 0.000000 0.631972 V\n0.000000 0.000000 0.369873 V\n0.000000 0.000000 0.131972 V\n0.000000 0.000000 0.869873 V\n0.333333 0.666667 0.748934 Cl\n0.666667 0.333333 0.248934 Cl\n0.000000 0.000000 0.750891 O\n0.000000 0.000000 0.250891 O\n0.839898 0.679797 0.596503 O\n0.839898 0.160102 0.596503 O\n0.320203 0.160102 0.596503 O\n0.160521 0.321042 0.404097 O\n0.160521 0.839479 0.404097 O\n0.678958 0.839479 0.404097 O\n0.160102 0.320203 0.096503 O\n0.160102 0.839898 0.096503 O\n0.679797 0.839898 0.096503 O\n0.839479 0.678958 0.904097 O\n0.839479 0.160521 0.904097 O\n0.321042 0.160521 0.904097 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Ba",
"V",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-K-O-V",
"density": 4.070007466589831,
"density_atomic": 0.056586938303679134,
"volume": 459.46999041490017,
"volume_molar": 10.642280604901462,
"formula_full": "K2 Ba4 V4 Cl2 O14",
"formula_reduced": "KBa2V2ClO7",
"formula_anonymous": "ABC2D2E7",
"energy": -191.98666942,
"energy_per_atom": -7.38410267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.34066942,
"band_gap": 3.2799,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.372000Z",
"spacegroup": 186
},
{
"id": "mp-1102824",
"created_at": "2022-09-04T14:48:19.554937Z",
"structure_string": "K2 P2 O8\n1.0\n-4.137230 4.137230 3.489079\n4.137230 -4.137230 3.489079\n4.137230 4.137230 -3.489079\nK P O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.283270 0.833464 0.312252 O\n0.966730 0.778982 0.050193 O\n0.521212 0.971018 0.687748 O\n0.728788 0.916536 0.949807 O\n0.166536 0.478788 0.449807 O\n0.083464 0.033270 0.812252 O\n0.028982 0.716730 0.550193 O\n0.221018 0.271212 0.187748 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 1.8638865868640022,
"density_atomic": 0.05023323199240988,
"volume": 238.88568431776739,
"volume_molar": 11.988360137587666,
"formula_full": "K2 P2 O8",
"formula_reduced": "KPO4",
"formula_anonymous": "ABC4",
"energy": -75.40347315,
"energy_per_atom": -6.283622762499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.90747315,
"band_gap": 0.0114999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:53.762000Z",
"spacegroup": 122
},
{
"id": "mp-1247815",
"created_at": "2022-09-04T14:48:14.900223Z",
"structure_string": "Al4 P8 H16 O32 F4\n1.0\n4.706228 0.000000 0.000000\n0.000000 8.796543 -1.440183\n0.000000 1.081014 15.549801\nAl P H O F\n4 8 16 32 4\ndirect\n0.221337 0.130750 0.797703 Al\n0.278663 0.130750 0.297703 Al\n0.721337 0.869250 0.702297 Al\n0.778663 0.869250 0.202297 Al\n0.045279 0.134524 0.109270 P\n0.211416 0.650673 0.641405 P\n0.288584 0.650673 0.141405 P\n0.454721 0.134524 0.609270 P\n0.545279 0.865476 0.390730 P\n0.711416 0.349327 0.858595 P\n0.788584 0.349327 0.358595 P\n0.954721 0.865476 0.890730 P\n0.168433 0.602237 0.004767 H\n0.133465 0.790932 0.438811 H\n0.214876 0.482344 0.733343 H\n0.243220 0.090670 0.982305 H\n0.256780 0.090670 0.482305 H\n0.285124 0.482344 0.233343 H\n0.366536 0.790932 0.938811 H\n0.331567 0.602237 0.504767 H\n0.668433 0.397763 0.495233 H\n0.633464 0.209068 0.061189 H\n0.714876 0.517656 0.766657 H\n0.743220 0.909330 0.517695 H\n0.756780 0.909330 0.017695 H\n0.785124 0.517656 0.266657 H\n0.866536 0.209068 0.561189 H\n0.831567 0.397763 0.995233 H\n0.007987 0.699714 0.183169 O\n0.004729 0.778981 0.628067 O\n0.088254 0.023844 0.892940 O\n0.071597 0.533052 0.699336 O\n0.144646 0.203302 0.195469 O\n0.170736 0.749966 0.928341 O\n0.194996 0.121007 0.543793 O\n0.260896 0.549916 0.553685 O\n0.239104 0.549916 0.053685 O\n0.305004 0.121007 0.043793 O\n0.329264 0.749966 0.428341 O\n0.355354 0.203302 0.695469 O\n0.428403 0.533052 0.199336 O\n0.411746 0.023844 0.392940 O\n0.495271 0.778981 0.128067 O\n0.492013 0.699714 0.683169 O\n0.507987 0.300286 0.316831 O\n0.504729 0.221019 0.871933 O\n0.588254 0.976156 0.607060 O\n0.571597 0.466948 0.800664 O\n0.644646 0.796698 0.304531 O\n0.670736 0.250034 0.571659 O\n0.694996 0.878993 0.956207 O\n0.760896 0.450084 0.946315 O\n0.739104 0.450084 0.446315 O\n0.805004 0.878993 0.456207 O\n0.829264 0.250034 0.071659 O\n0.855354 0.796698 0.804531 O\n0.928403 0.466948 0.300664 O\n0.911746 0.976156 0.107060 O\n0.995271 0.221019 0.371933 O\n0.992013 0.300286 0.816831 O\n0.062160 0.959141 0.272733 F\n0.437840 0.959141 0.772733 F\n0.562160 0.040859 0.227267 F\n0.937840 0.040859 0.727267 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O-P",
"density": 2.4480082500566676,
"density_atomic": 0.09830033495353606,
"volume": 651.0659402152708,
"volume_molar": 6.12626677502829,
"formula_full": "Al4 P8 H16 O32 F4",
"formula_reduced": "AlP2H4O8F",
"formula_anonymous": "ABC2D4E8",
"energy": -428.36083853,
"energy_per_atom": -6.69313810203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.52883853,
"band_gap": 5.4863,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.969000Z",
"spacegroup": 14
},
{
"id": "mp-1025029",
"created_at": "2022-09-04T14:48:19.602417Z",
"structure_string": "Pr2 H2 Se2\n1.0\n2.031383 -3.518459 0.000000\n2.031383 3.518459 0.000000\n0.000000 0.000000 8.025771\nPr H Se\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Pr\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"H",
"Se"
],
"chemical_system": "H-Pr-Se",
"density": 6.39389864985402,
"density_atomic": 0.052298614375497106,
"volume": 114.7257928655776,
"volume_molar": 11.514914557318535,
"formula_full": "Pr2 H2 Se2",
"formula_reduced": "PrHSe",
"formula_anonymous": "ABC",
"energy": -33.164635940000004,
"energy_per_atom": -5.527439323333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.86263594,
"band_gap": 1.9162000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.786000Z",
"spacegroup": 194
},
{
"id": "mp-1032301",
"created_at": "2022-09-04T14:48:15.349969Z",
"structure_string": "Na1 Mg6 Co1 O8\n1.0\n8.591020 0.000000 0.000000\n0.000000 4.261481 0.000000\n0.000000 0.000000 4.261481\nNa Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245849 0.000000 0.500000 Mg\n0.754151 0.000000 0.500000 Mg\n0.245849 0.500000 0.000000 Mg\n0.754151 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.235394 0.000000 0.000000 O\n0.764606 0.000000 0.000000 O\n0.263781 0.500000 0.500000 O\n0.736219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-Na-O",
"density": 3.7863950368301817,
"density_atomic": 0.10255436258415515,
"volume": 156.01481591649062,
"volume_molar": 5.872144888091218,
"formula_full": "Na1 Mg6 Co1 O8",
"formula_reduced": "NaMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -98.64973514,
"energy_per_atom": -6.16560844625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.51573514,
"band_gap": 0.6229,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.464000Z",
"spacegroup": 123
},
{
"id": "mp-1218576",
"created_at": "2022-09-04T14:48:17.121021Z",
"structure_string": "Sr6 Zr2 Ti4 O18\n1.0\n4.043425 4.007781 0.000000\n-4.043425 4.007781 0.000000\n0.000000 4.000599 12.022848\nSr Zr Ti O\n6 2 4 18\ndirect\n0.420545 0.920767 0.159619 Sr\n0.079233 0.579455 0.840381 Sr\n0.750511 0.249489 0.500000 Sr\n0.579455 0.079233 0.840381 Sr\n0.249489 0.750511 0.500000 Sr\n0.920767 0.420545 0.159619 Sr\n0.333813 0.333813 0.333527 Zr\n0.666187 0.666187 0.666473 Zr\n0.500000 0.500000 0.000000 Ti\n0.835063 0.835063 0.328327 Ti\n0.164937 0.164937 0.671673 Ti\n0.000000 0.000000 0.000000 Ti\n0.612178 0.612178 0.840730 O\n0.283645 0.283645 0.506069 O\n0.949568 0.949568 0.162757 O\n0.387822 0.387822 0.159270 O\n0.050432 0.050432 0.837243 O\n0.716355 0.716355 0.493931 O\n0.259071 0.259071 0.980919 O\n0.935516 0.935516 0.645381 O\n0.605219 0.605219 0.305992 O\n0.740929 0.740929 0.019081 O\n0.394781 0.394781 0.694008 O\n0.064484 0.064484 0.354619 O\n0.249593 0.750407 0.000000 O\n0.593520 0.077306 0.330643 O\n0.922694 0.406480 0.669357 O\n0.750407 0.249593 0.000000 O\n0.077306 0.593520 0.330643 O\n0.406480 0.922694 0.669357 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti-Zr",
"density": 5.06101675984898,
"density_atomic": 0.0769893279303831,
"volume": 389.66439643592196,
"volume_molar": 7.822046148325214,
"formula_full": "Sr6 Zr2 Ti4 O18",
"formula_reduced": "Sr3ZrTi2O9",
"formula_anonymous": "AB2C3D9",
"energy": -255.0041161,
"energy_per_atom": -8.500137203333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.6381161,
"band_gap": 1.9426,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.988000Z",
"spacegroup": 12
}
]
}