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=formula_full&page=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=12149",
"results": [
{
"id": "mp-1205226",
"created_at": "2022-09-04T14:48:07.087819Z",
"structure_string": "Zr4 Cu6 O32 F28\n1.0\n11.556217 0.000000 0.000000\n0.000000 9.976456 0.000000\n0.000000 0.171023 10.333410\nZr Cu O F\n4 6 32 28\ndirect\n0.048437 0.965610 0.162422 Zr\n0.548437 0.534390 0.837578 Zr\n0.951563 0.034390 0.837578 Zr\n0.451563 0.465610 0.162422 Zr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.619730 0.764872 0.546045 Cu\n0.119730 0.735128 0.453955 Cu\n0.380270 0.235128 0.453955 Cu\n0.880270 0.264872 0.546045 Cu\n0.406586 0.151389 0.974561 O\n0.906586 0.348611 0.025439 O\n0.593414 0.848611 0.025439 O\n0.093414 0.651389 0.974561 O\n0.091619 0.379351 0.068574 O\n0.591619 0.120649 0.931426 O\n0.908381 0.620649 0.931426 O\n0.408381 0.879351 0.068574 O\n0.070035 0.422104 0.746464 O\n0.570035 0.077896 0.253536 O\n0.929965 0.577896 0.253536 O\n0.429965 0.922104 0.746464 O\n0.489104 0.935709 0.648760 O\n0.989104 0.564291 0.351240 O\n0.510896 0.064291 0.351240 O\n0.010896 0.435709 0.648760 O\n0.395702 0.731186 0.462985 O\n0.895702 0.768814 0.537015 O\n0.604298 0.268814 0.537015 O\n0.104298 0.231186 0.462985 O\n0.838047 0.686327 0.598119 O\n0.338047 0.813673 0.401881 O\n0.161953 0.313673 0.401881 O\n0.661953 0.186327 0.598119 O\n0.663373 0.736511 0.373078 O\n0.163373 0.763489 0.626922 O\n0.336627 0.263489 0.626922 O\n0.836627 0.236511 0.373078 O\n0.682229 0.915472 0.501090 O\n0.182229 0.584528 0.498910 O\n0.317771 0.084528 0.498910 O\n0.817771 0.415472 0.501090 O\n0.930456 0.823815 0.173653 F\n0.430456 0.676185 0.826347 F\n0.069544 0.176185 0.826347 F\n0.569544 0.323815 0.173653 F\n0.091919 0.950277 0.968751 F\n0.591919 0.549723 0.031249 F\n0.908081 0.049723 0.031249 F\n0.408081 0.450277 0.968751 F\n0.060561 0.882452 0.369840 F\n0.560561 0.617548 0.630160 F\n0.939439 0.117548 0.630160 F\n0.439439 0.382452 0.369840 F\n0.472085 0.642082 0.234459 F\n0.972085 0.857918 0.765541 F\n0.527915 0.357918 0.765541 F\n0.027915 0.142082 0.234459 F\n0.816065 0.096570 0.362229 F\n0.316065 0.403430 0.637771 F\n0.183935 0.903430 0.637771 F\n0.683935 0.596570 0.362229 F\n0.146108 0.689680 0.094797 F\n0.646108 0.810320 0.905203 F\n0.853892 0.310320 0.905203 F\n0.353892 0.189680 0.094797 F\n0.215739 0.951406 0.194456 F\n0.715739 0.548594 0.805544 F\n0.784261 0.048594 0.805544 F\n0.284261 0.451406 0.194456 F\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Zr",
"density": 2.495127320341819,
"density_atomic": 0.0587573768354915,
"volume": 1191.33977331877,
"volume_molar": 10.249165439874467,
"formula_full": "Zr4 Cu6 O32 F28",
"formula_reduced": "Zr2Cu3(O8F7)2",
"formula_anonymous": "A2B3C14D16",
"energy": -351.73090777000004,
"energy_per_atom": -5.024727253857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.64290777,
"band_gap": 0.1886000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.893000Z",
"spacegroup": 14
},
{
"id": "mp-1178639",
"created_at": "2022-09-04T14:40:39.960932Z",
"structure_string": "Zr4 Cu6 O32 F28\n1.0\n10.532673 0.000000 0.000000\n0.000000 9.344370 0.000000\n0.000000 1.318080 10.358973\nZr Cu O F\n4 6 32 28\ndirect\n0.968669 0.826072 0.953507 Zr\n0.468669 0.173928 0.546493 Zr\n0.031331 0.173928 0.046493 Zr\n0.531331 0.826072 0.453507 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.390312 0.557170 0.662172 Cu\n0.890312 0.442830 0.837828 Cu\n0.609688 0.442830 0.337828 Cu\n0.109688 0.557170 0.162172 Cu\n0.640099 0.019524 0.121221 O\n0.140099 0.980476 0.378779 O\n0.359901 0.980476 0.878779 O\n0.859901 0.019524 0.621221 O\n0.884728 0.857700 0.415718 O\n0.384728 0.142300 0.084282 O\n0.115272 0.142300 0.584282 O\n0.615272 0.857700 0.915718 O\n0.943681 0.170576 0.395874 O\n0.443681 0.829424 0.104126 O\n0.056319 0.829424 0.604126 O\n0.556319 0.170576 0.895874 O\n0.450903 0.322175 0.041845 O\n0.950903 0.677825 0.458155 O\n0.549097 0.677825 0.958155 O\n0.049097 0.322175 0.541845 O\n0.618392 0.475209 0.730768 O\n0.118392 0.524791 0.769232 O\n0.381608 0.524791 0.269232 O\n0.881608 0.475209 0.230768 O\n0.206212 0.442229 0.753416 O\n0.706212 0.557771 0.746584 O\n0.793788 0.557771 0.246584 O\n0.293788 0.442229 0.253416 O\n0.368995 0.652587 0.791337 O\n0.868995 0.347413 0.708663 O\n0.631005 0.347413 0.208663 O\n0.131005 0.652587 0.291337 O\n0.371287 0.411933 0.005737 O\n0.871287 0.588067 0.494263 O\n0.628713 0.588067 0.994263 O\n0.128713 0.411933 0.505737 O\n0.097017 0.849499 0.801055 F\n0.597017 0.150501 0.698945 F\n0.902983 0.150501 0.198945 F\n0.402983 0.849499 0.301055 F\n0.891440 0.030299 0.984061 F\n0.391440 0.969701 0.515939 F\n0.108560 0.969701 0.015939 F\n0.608560 0.030299 0.484061 F\n0.921826 0.606840 0.919000 F\n0.421826 0.393160 0.581000 F\n0.078174 0.393160 0.081000 F\n0.578174 0.606840 0.419000 F\n0.534725 0.761842 0.649537 F\n0.034725 0.238158 0.850463 F\n0.465275 0.238158 0.350463 F\n0.965275 0.761842 0.149537 F\n0.141671 0.680977 0.006609 F\n0.641671 0.319023 0.493391 F\n0.858329 0.319023 0.993391 F\n0.358329 0.680977 0.506609 F\n0.855234 0.867389 0.789605 F\n0.355234 0.132611 0.710395 F\n0.144766 0.132611 0.210395 F\n0.644766 0.867389 0.289605 F\n0.771459 0.789486 0.024571 F\n0.271459 0.210514 0.475429 F\n0.228541 0.210514 0.975429 F\n0.728541 0.789486 0.524571 F\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Zr",
"density": 2.9155669858881135,
"density_atomic": 0.06865824708916149,
"volume": 1019.5424871406354,
"volume_molar": 8.771183383373423,
"formula_full": "Zr4 Cu6 O32 F28",
"formula_reduced": "Zr2Cu3(O8F7)2",
"formula_anonymous": "A2B3C14D16",
"energy": -345.51349908000003,
"energy_per_atom": -4.935907129714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.42549908,
"band_gap": 0.0119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9999974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.180000Z",
"spacegroup": 14
},
{
"id": "mp-1105223",
"created_at": "2022-09-04T14:39:11.724286Z",
"structure_string": "Zr4 F16\n1.0\n5.706325 0.000000 0.000000\n0.000000 5.659330 0.000000\n0.000000 2.220260 7.788401\nZr F\n4 16\ndirect\n0.667443 0.211527 0.330141 Zr\n0.167443 0.788473 0.169859 Zr\n0.332557 0.788473 0.669859 Zr\n0.832557 0.211527 0.830141 Zr\n0.656270 0.858926 0.520973 F\n0.156270 0.141074 0.979027 F\n0.343730 0.141074 0.479027 F\n0.843730 0.858926 0.020973 F\n0.459532 0.995883 0.207985 F\n0.959532 0.004117 0.292015 F\n0.540468 0.004117 0.792015 F\n0.040468 0.995883 0.707985 F\n0.459301 0.516914 0.234316 F\n0.959301 0.483086 0.265684 F\n0.540699 0.483086 0.765684 F\n0.040699 0.516914 0.734316 F\n0.758237 0.314396 0.547373 F\n0.258237 0.685604 0.952627 F\n0.241763 0.685604 0.452627 F\n0.741763 0.314396 0.047373 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"F"
],
"chemical_system": "F-Zr",
"density": 4.415920868044521,
"density_atomic": 0.07951703357164411,
"volume": 251.51843701488417,
"volume_molar": 7.573397157194133,
"formula_full": "Zr4 F16",
"formula_reduced": "ZrF4",
"formula_anonymous": "AB4",
"energy": -144.82437325,
"energy_per_atom": -7.241218662500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.43237325,
"band_gap": 5.3453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.809000Z",
"spacegroup": 14
},
{
"id": "mp-1215368",
"created_at": "2022-09-04T14:43:05.951065Z",
"structure_string": "Zr4 Fe1 Co1\n1.0\n-3.144305 3.144305 2.830239\n3.144305 -3.144305 2.830239\n3.144305 3.144305 -2.830239\nZr Fe Co\n4 1 1\ndirect\n0.927640 0.427640 0.855279 Zr\n0.572360 0.072360 0.144721 Zr\n0.072360 0.927640 0.500000 Zr\n0.427640 0.572360 0.500000 Zr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Zr",
"density": 7.116443697866999,
"density_atomic": 0.053606668176903086,
"volume": 111.92637416300299,
"volume_molar": 11.233939666100518,
"formula_full": "Zr4 Fe1 Co1",
"formula_reduced": "Zr4FeCo",
"formula_anonymous": "ABC4",
"energy": -50.96012510999999,
"energy_per_atom": -8.493354185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.96012510999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.017000Z",
"spacegroup": 97
},
{
"id": "mp-1215366",
"created_at": "2022-09-04T14:46:33.908437Z",
"structure_string": "Zr4 Fe1 Ni1\n1.0\n-3.185762 3.185762 2.747586\n3.185762 -3.185762 2.747586\n3.185762 3.185762 -2.747586\nZr Fe Ni\n4 1 1\ndirect\n0.919975 0.419975 0.839950 Zr\n0.580025 0.080025 0.160050 Zr\n0.080025 0.919975 0.500000 Zr\n0.419975 0.580025 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Ni"
],
"chemical_system": "Fe-Ni-Zr",
"density": 7.137405118353338,
"density_atomic": 0.053791457140399714,
"volume": 111.54187521523265,
"volume_molar": 11.19534788634144,
"formula_full": "Zr4 Fe1 Ni1",
"formula_reduced": "Zr4FeNi",
"formula_anonymous": "ABC4",
"energy": -49.72189863,
"energy_per_atom": -8.286983105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.72189863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2630035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.349000Z",
"spacegroup": 97
},
{
"id": "mp-1215397",
"created_at": "2022-09-04T14:40:15.725515Z",
"structure_string": "Zr4 Fe1 Se8\n1.0\n3.762690 6.271403 0.000000\n-3.762690 6.271403 0.000000\n0.000000 6.263623 6.517231\nZr Fe Se\n4 1 8\ndirect\n0.246158 0.246158 0.004961 Zr\n0.753842 0.753842 0.995039 Zr\n0.756943 0.243057 0.500000 Zr\n0.243057 0.756943 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.287070 0.287070 0.667453 Se\n0.787346 0.787346 0.666680 Se\n0.283903 0.785986 0.165868 Se\n0.785986 0.283903 0.165868 Se\n0.214014 0.716097 0.834132 Se\n0.716097 0.214014 0.834132 Se\n0.212654 0.212654 0.333320 Se\n0.712930 0.712930 0.332547 Se\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Zr",
"density": 5.681752922158902,
"density_atomic": 0.04226560533701689,
"volume": 307.57870131850194,
"volume_molar": 14.248324877830894,
"formula_full": "Zr4 Fe1 Se8",
"formula_reduced": "Zr4FeSe8",
"formula_anonymous": "AB4C8",
"energy": -89.68726411,
"energy_per_atom": -6.899020316153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.91126411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6934649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.543000Z",
"spacegroup": 12
},
{
"id": "mp-1159",
"created_at": "2022-09-04T14:47:55.072576Z",
"structure_string": "Zr4 Fe2\n1.0\n-3.138802 3.138802 2.868279\n3.138802 -3.138802 2.868279\n3.138802 3.138802 -2.868279\nZr Fe\n4 2\ndirect\n0.678284 0.178284 0.856567 Zr\n0.321716 0.821716 0.143433 Zr\n0.821716 0.678284 0.500000 Zr\n0.178284 0.321716 0.500000 Zr\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Fe"
],
"chemical_system": "Fe-Zr",
"density": 7.00133973662212,
"density_atomic": 0.05308135792963752,
"volume": 113.03403368002293,
"volume_molar": 11.345114358194648,
"formula_full": "Zr4 Fe2",
"formula_reduced": "Zr2Fe",
"formula_anonymous": "AB2",
"energy": -51.95663802999999,
"energy_per_atom": -8.659439671666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.95663802999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.850000Z",
"spacegroup": 140
},
{
"id": "mp-1207396",
"created_at": "2022-09-04T14:46:18.287949Z",
"structure_string": "Zr4 Fe2 B4 Ru10\n1.0\n9.356117 0.000000 0.000000\n0.000000 9.356117 0.000000\n0.000000 0.000000 3.077907\nZr Fe B Ru\n4 2 4 10\ndirect\n0.675531 0.175531 0.000000 Zr\n0.324469 0.824469 0.000000 Zr\n0.175531 0.324469 0.000000 Zr\n0.824469 0.675531 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124302 0.624302 0.000000 B\n0.875698 0.375698 0.000000 B\n0.624302 0.875698 0.000000 B\n0.375698 0.124302 0.000000 B\n0.213531 0.070214 0.500000 Ru\n0.786469 0.929786 0.500000 Ru\n0.070214 0.786469 0.500000 Ru\n0.713531 0.429786 0.500000 Ru\n0.929786 0.213531 0.500000 Ru\n0.286469 0.570214 0.500000 Ru\n0.570214 0.713531 0.500000 Ru\n0.429786 0.286469 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"B",
"Ru"
],
"chemical_system": "B-Fe-Ru-Zr",
"density": 9.432876806011674,
"density_atomic": 0.07423064156491214,
"volume": 269.43051519379213,
"volume_molar": 8.112742437681675,
"formula_full": "Zr4 Fe2 B4 Ru10",
"formula_reduced": "Zr2FeB2Ru5",
"formula_anonymous": "AB2C2D5",
"energy": -179.14322699,
"energy_per_atom": -8.9571613495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.14322699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.575000Z",
"spacegroup": 127
},
{
"id": "mp-653838",
"created_at": "2022-09-04T14:47:14.825877Z",
"structure_string": "Zr4 Fe48 Si8 B4\n1.0\n-5.730389 5.730389 5.730389\n5.730389 -5.730389 5.730389\n5.730389 5.730389 -5.730389\nZr Fe Si B\n4 48 8 4\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.254109 0.254109 0.491218 Fe\n0.000000 0.492355 0.233414 Fe\n0.499003 0.755996 0.000000 Fe\n0.492355 0.000000 0.233414 Fe\n0.769471 0.769471 0.000000 Fe\n0.500997 0.500997 0.256993 Fe\n0.244004 0.244004 0.743007 Fe\n0.499003 0.000000 0.755996 Fe\n0.762891 0.508782 0.762891 Fe\n0.741058 0.507645 0.507645 Fe\n0.743007 0.244004 0.244004 Fe\n0.500000 0.250000 0.750000 Fe\n0.250000 0.750000 0.500000 Fe\n0.492355 0.233414 0.000000 Fe\n0.500000 0.750000 0.250000 Fe\n0.766586 0.766586 0.258942 Fe\n0.507645 0.741058 0.507645 Fe\n0.237109 0.000000 0.745891 Fe\n0.000000 0.230529 0.230529 Fe\n0.233414 0.000000 0.492355 Fe\n0.500997 0.256993 0.500997 Fe\n0.237109 0.745891 0.000000 Fe\n0.230529 0.000000 0.230529 Fe\n0.507645 0.507645 0.741058 Fe\n0.750000 0.500000 0.250000 Fe\n0.491218 0.254109 0.254109 Fe\n0.254109 0.491218 0.254109 Fe\n0.258942 0.766586 0.766586 Fe\n0.745891 0.237109 0.000000 Fe\n0.508782 0.762891 0.762891 Fe\n0.745891 0.000000 0.237109 Fe\n0.769471 0.000000 0.769471 Fe\n0.000000 0.745891 0.237109 Fe\n0.766586 0.258942 0.766586 Fe\n0.755996 0.499003 0.000000 Fe\n0.762891 0.762891 0.508782 Fe\n0.000000 0.233414 0.492355 Fe\n0.250000 0.500000 0.750000 Fe\n0.000000 0.499003 0.755996 Fe\n0.755996 0.000000 0.499003 Fe\n0.244004 0.743007 0.244004 Fe\n0.000000 0.755996 0.499003 Fe\n0.750000 0.250000 0.500000 Fe\n0.000000 0.237109 0.745891 Fe\n0.256993 0.500997 0.500997 Fe\n0.000000 0.769471 0.769471 Fe\n0.230529 0.230529 0.000000 Fe\n0.233414 0.492355 0.000000 Fe\n0.000000 0.278096 0.000000 Si\n0.000000 0.000000 0.525532 Si\n0.474468 0.474468 0.474468 Si\n0.000000 0.000000 0.278096 Si\n0.000000 0.525532 0.000000 Si\n0.525532 0.000000 0.000000 Si\n0.278096 0.000000 0.000000 Si\n0.721904 0.721904 0.721904 Si\n0.262946 0.262946 0.262946 B\n0.737054 0.000000 0.000000 B\n0.000000 0.737054 0.000000 B\n0.000000 0.000000 0.737054 B\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"Si",
"B"
],
"chemical_system": "B-Fe-Si-Zr",
"density": 7.309851653197684,
"density_atomic": 0.08502911702209048,
"volume": 752.6833423822673,
"volume_molar": 7.082445368020761,
"formula_full": "Zr4 Fe48 Si8 B4",
"formula_reduced": "ZrFe12Si2B",
"formula_anonymous": "ABC2D12",
"energy": -512.36052051,
"energy_per_atom": -8.00563313296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.36052051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.2215384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.386000Z",
"spacegroup": 217
},
{
"id": "mp-1207418",
"created_at": "2022-09-04T14:40:28.087151Z",
"structure_string": "Zr4 Fe4 As4\n1.0\n3.930799 0.000000 0.000000\n0.000000 6.490784 0.000000\n0.000000 0.000000 7.267745\nZr Fe As\n4 4 4\ndirect\n0.250000 0.486748 0.188695 Zr\n0.750000 0.513252 0.811305 Zr\n0.750000 0.013252 0.688695 Zr\n0.250000 0.986748 0.311305 Zr\n0.250000 0.853343 0.937669 Fe\n0.750000 0.146657 0.062331 Fe\n0.750000 0.646657 0.437669 Fe\n0.250000 0.353343 0.562331 Fe\n0.250000 0.721536 0.613947 As\n0.750000 0.278464 0.386053 As\n0.750000 0.778464 0.113947 As\n0.250000 0.221536 0.886053 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"As"
],
"chemical_system": "As-Fe-Zr",
"density": 7.9518100814411,
"density_atomic": 0.06471479372159099,
"volume": 185.42900795798107,
"volume_molar": 9.305663224251017,
"formula_full": "Zr4 Fe4 As4",
"formula_reduced": "ZrFeAs",
"formula_anonymous": "ABC",
"energy": -95.81531402,
"energy_per_atom": -7.984609501666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.81531402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3170637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.406000Z",
"spacegroup": 62
},
{
"id": "mp-743864",
"created_at": "2022-09-04T14:46:04.277893Z",
"structure_string": "Zr4 Fe4 F6\n1.0\n4.116720 5.190752 0.000000\n-4.116720 5.190752 0.000000\n0.000000 1.403040 5.602723\nZr Fe F\n4 4 6\ndirect\n0.115686 0.115686 0.850766 Zr\n0.327823 0.690388 0.528730 Zr\n0.690388 0.327823 0.528730 Zr\n0.718039 0.718039 0.882805 Zr\n0.047743 0.401511 0.210697 Fe\n0.751754 0.751754 0.383651 Fe\n0.019860 0.019860 0.429493 Fe\n0.401511 0.047743 0.210697 Fe\n0.337774 0.337774 0.703123 F\n0.560555 0.247077 0.265628 F\n0.247077 0.560555 0.265628 F\n0.353422 0.773690 0.865985 F\n0.773690 0.353422 0.865985 F\n0.902677 0.902677 0.008082 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"F"
],
"chemical_system": "F-Fe-Zr",
"density": 4.870126511657351,
"density_atomic": 0.05846787090012854,
"volume": 239.44774770256294,
"volume_molar": 10.299914580927148,
"formula_full": "Zr4 Fe4 F6",
"formula_reduced": "Zr2Fe2F3",
"formula_anonymous": "A2B2C3",
"energy": -96.61339232,
"energy_per_atom": -6.900956594285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.81739232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.065182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.834000Z",
"spacegroup": 8
},
{
"id": "mp-1100822",
"created_at": "2022-09-04T14:44:23.145903Z",
"structure_string": "Zr4 Fe4 F6\n1.0\n3.828366 0.639037 1.688536\n3.516649 8.533183 3.400178\n-0.673375 -0.447851 8.314049\nZr Fe F\n4 4 6\ndirect\n0.449066 0.187988 0.312012 Zr\n0.571849 0.215914 0.705173 Zr\n0.414024 0.794827 0.284086 Zr\n0.483224 0.839694 0.660306 Zr\n0.998413 0.977154 0.997719 Fe\n0.824595 0.548274 0.951726 Fe\n0.041352 0.053965 0.446035 Fe\n0.948159 0.502281 0.522846 Fe\n0.234911 0.388385 0.111615 F\n0.328448 0.598541 0.355816 F\n0.237163 0.144184 0.901459 F\n0.603318 0.416997 0.704996 F\n0.847304 0.795004 0.083003 F\n0.018173 0.784794 0.715206 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"F"
],
"chemical_system": "F-Fe-Zr",
"density": 4.411680105499651,
"density_atomic": 0.05296403332513001,
"volume": 264.3303223162458,
"volume_molar": 11.370245772318583,
"formula_full": "Zr4 Fe4 F6",
"formula_reduced": "Zr2Fe2F3",
"formula_anonymous": "A2B2C3",
"energy": -94.38188243,
"energy_per_atom": -6.741563030714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.58588243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0039655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.253000Z",
"spacegroup": 8
}
]
}