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{
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"results": [
{
"id": "mp-1215339",
"created_at": "2022-09-04T14:47:11.735131Z",
"structure_string": "Zr4 Fe4 Mo4\n1.0\n-2.613096 -4.509990 0.000000\n-2.603527 4.504319 0.000000\n0.000000 0.000000 -8.486206\nZr Fe Mo\n4 4 4\ndirect\n0.663079 0.331417 0.568091 Zr\n0.324736 0.662525 0.447749 Zr\n0.324736 0.662525 0.052251 Zr\n0.663079 0.331417 0.931909 Zr\n0.002638 0.001305 0.514154 Fe\n0.002638 0.001305 0.985846 Fe\n0.175365 0.340131 0.750000 Fe\n0.175459 0.835139 0.750000 Fe\n0.671563 0.835758 0.750000 Mo\n0.830855 0.665205 0.250000 Mo\n0.830868 0.165741 0.250000 Mo\n0.334983 0.167534 0.250000 Mo\n",
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{
"id": "mp-1246849",
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"structure_string": "Zr4 Fe4 N8\n1.0\n6.310089 0.000000 0.000000\n0.000000 7.201961 0.000000\n0.000000 0.000000 4.398092\nZr Fe N\n4 4 8\ndirect\n0.609032 0.372995 0.935250 Zr\n0.390968 0.627005 0.435250 Zr\n0.890968 0.872995 0.435250 Zr\n0.109032 0.127005 0.935250 Zr\n0.568016 0.867883 0.935250 Fe\n0.431984 0.132117 0.435250 Fe\n0.931984 0.367883 0.435250 Fe\n0.068016 0.632117 0.935250 Fe\n0.594985 0.382259 0.435251 N\n0.405015 0.617741 0.935251 N\n0.905015 0.882259 0.935251 N\n0.094985 0.117741 0.435251 N\n0.556288 0.879159 0.435248 N\n0.443712 0.120841 0.935248 N\n0.943712 0.379159 0.935248 N\n0.056288 0.620841 0.435248 N\n",
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"formula_full": "Zr4 Fe4 N8",
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"spacegroup": 62
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{
"id": "mp-767499",
"created_at": "2022-09-04T14:46:03.816737Z",
"structure_string": "Zr4 Fe4 P12 O48\n1.0\n8.834226 0.000000 0.000000\n0.000000 8.850224 0.000000\n0.000000 0.000000 12.370647\nZr Fe P O\n4 4 12 48\ndirect\n0.999969 0.025877 0.622772 Zr\n0.000031 0.974123 0.122772 Zr\n0.499969 0.474123 0.122772 Zr\n0.500031 0.525877 0.622772 Zr\n0.001246 0.467651 0.386191 Fe\n0.998754 0.532349 0.886191 Fe\n0.501246 0.032349 0.886191 Fe\n0.498754 0.967651 0.386191 Fe\n0.779537 0.741081 0.484844 P\n0.833490 0.865564 0.865109 P\n0.885732 0.590361 0.151358 P\n0.166510 0.134436 0.365109 P\n0.114268 0.409639 0.651358 P\n0.220463 0.258919 0.984844 P\n0.279537 0.758919 0.984844 P\n0.333490 0.634436 0.365109 P\n0.385732 0.909639 0.651358 P\n0.614268 0.090361 0.151358 P\n0.666510 0.365564 0.865109 P\n0.720463 0.241081 0.484844 P\n0.807535 0.147162 0.569943 O\n0.828734 0.330983 0.411286 O\n0.839576 0.380819 0.862380 O\n0.788900 0.075107 0.154403 O\n0.858056 0.635916 0.403408 O\n0.895366 0.842650 0.543394 O\n0.951224 0.539081 0.041538 O\n0.899613 0.922258 0.972914 O\n0.854669 0.693639 0.854521 O\n0.929951 0.755807 0.175851 O\n0.909121 0.951001 0.769747 O\n0.957006 0.475259 0.230034 O\n0.042994 0.524741 0.730034 O\n0.090879 0.048999 0.269747 O\n0.145331 0.306361 0.354521 O\n0.070049 0.244193 0.675851 O\n0.100387 0.077742 0.472914 O\n0.048776 0.460919 0.541538 O\n0.141944 0.364084 0.903408 O\n0.104634 0.157350 0.043394 O\n0.160424 0.619181 0.362380 O\n0.211100 0.924893 0.654403 O\n0.171266 0.669017 0.911286 O\n0.192465 0.852838 0.069943 O\n0.328734 0.169017 0.911286 O\n0.307535 0.352838 0.069943 O\n0.339576 0.119181 0.362380 O\n0.288900 0.424893 0.654403 O\n0.358056 0.864084 0.903408 O\n0.395366 0.657350 0.043394 O\n0.399613 0.577742 0.472914 O\n0.451224 0.960919 0.541538 O\n0.429951 0.744193 0.675851 O\n0.354669 0.806361 0.354521 O\n0.457006 0.024741 0.730034 O\n0.409121 0.548999 0.269747 O\n0.590879 0.451001 0.769747 O\n0.542994 0.975259 0.230034 O\n0.645331 0.193639 0.854521 O\n0.570049 0.255807 0.175851 O\n0.548776 0.039081 0.041538 O\n0.600387 0.422258 0.972914 O\n0.641944 0.135916 0.403408 O\n0.604634 0.342650 0.543394 O\n0.711100 0.575107 0.154403 O\n0.660424 0.880819 0.862380 O\n0.692465 0.647162 0.569943 O\n0.671266 0.830983 0.411286 O\n",
"nsites": 68,
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"chemical_system": "Fe-O-P-Zr",
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"volume": 967.1975384338302,
"volume_molar": 8.565587822314757,
"formula_full": "Zr4 Fe4 P12 O48",
"formula_reduced": "ZrFe(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -545.14436241,
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"updated_at": "2021-11-28T01:37:20.496000Z",
"spacegroup": 33
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{
"id": "mp-20892",
"created_at": "2022-09-04T14:39:15.604700Z",
"structure_string": "Zr4 Fe4 P4\n1.0\n3.761831 0.000000 0.000000\n0.000000 6.331533 0.000000\n0.000000 0.000000 7.088344\nZr Fe P\n4 4 4\ndirect\n0.250000 0.514854 0.685310 Zr\n0.750000 0.485146 0.314690 Zr\n0.250000 0.014854 0.814690 Zr\n0.750000 0.985146 0.185310 Zr\n0.750000 0.854089 0.561797 Fe\n0.250000 0.145911 0.438203 Fe\n0.750000 0.354089 0.938203 Fe\n0.250000 0.645911 0.061797 Fe\n0.250000 0.283538 0.111733 P\n0.750000 0.716462 0.888267 P\n0.250000 0.783538 0.388267 P\n0.750000 0.216462 0.611733 P\n",
"nsites": 12,
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],
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"density": 7.004553715516284,
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"volume": 168.83129109079846,
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"formula_full": "Zr4 Fe4 P4",
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"updated_at": "2021-11-28T01:34:40.901000Z",
"spacegroup": 62
},
{
"id": "mp-1215350",
"created_at": "2022-09-04T14:45:24.798902Z",
"structure_string": "Zr4 Fe4 Re4\n1.0\n-2.490882 -4.429919 0.000000\n-5.079621 0.056544 0.000000\n0.000000 0.000000 -8.446334\nZr Fe Re\n4 4 4\ndirect\n0.332572 0.332577 0.569456 Zr\n0.664590 0.664529 0.443878 Zr\n0.664590 0.664529 0.056122 Zr\n0.332572 0.332577 0.930544 Zr\n0.995944 0.996008 0.511844 Fe\n0.995944 0.996008 0.988156 Fe\n0.835254 0.344156 0.750000 Fe\n0.344157 0.835270 0.750000 Fe\n0.834939 0.834926 0.750000 Re\n0.166609 0.665236 0.250000 Re\n0.665191 0.166602 0.250000 Re\n0.167637 0.167582 0.250000 Re\n",
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"formula_full": "Zr4 Fe4 Re4",
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{
"id": "mp-1102452",
"created_at": "2022-09-04T14:42:53.351412Z",
"structure_string": "Zr4 Fe4 Si4\n1.0\n3.990561 0.000000 0.000000\n0.000000 6.424420 0.000000\n0.000000 0.000000 6.998821\nZr Fe Si\n4 4 4\ndirect\n0.250000 0.994839 0.302560 Zr\n0.250000 0.494839 0.197440 Zr\n0.750000 0.005161 0.697440 Zr\n0.750000 0.505161 0.802560 Zr\n0.250000 0.154976 0.937549 Fe\n0.250000 0.654976 0.562451 Fe\n0.750000 0.845024 0.062451 Fe\n0.750000 0.345024 0.437549 Fe\n0.250000 0.291227 0.606598 Si\n0.250000 0.791227 0.893402 Si\n0.750000 0.708773 0.393402 Si\n0.750000 0.208773 0.106598 Si\n",
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{
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{
"id": "mp-16336",
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"structure_string": "Zr4 Fe6 Si2\n1.0\n2.496093 -4.323359 0.000000\n2.496093 4.323359 0.000000\n0.000000 0.000000 8.067248\nZr Fe Si\n4 6 2\ndirect\n0.666667 0.333333 0.936164 Zr\n0.333333 0.666667 0.436164 Zr\n0.666667 0.333333 0.563836 Zr\n0.333333 0.666667 0.063836 Zr\n0.169653 0.830347 0.750000 Fe\n0.660695 0.830347 0.750000 Fe\n0.830347 0.169653 0.250000 Fe\n0.169653 0.339305 0.750000 Fe\n0.830347 0.660695 0.250000 Fe\n0.339305 0.169653 0.250000 Fe\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Zr4 Fe6 Si2",
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{
"id": "mp-569833",
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"structure_string": "Zr4 Ga2\n1.0\n-3.353420 3.353420 2.742673\n3.353420 -3.353420 2.742673\n3.353420 3.353420 -2.742673\nZr Ga\n4 2\ndirect\n0.345931 0.154069 0.500000 Zr\n0.154069 0.654069 0.808137 Zr\n0.654069 0.845931 0.500000 Zr\n0.845931 0.345931 0.191863 Zr\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n",
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"formula_full": "Zr4 Ga2",
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},
{
"id": "mp-1215817",
"created_at": "2022-09-04T14:44:19.237243Z",
"structure_string": "Zr4 Ga2 Co6\n1.0\n2.546051 -4.409890 0.000000\n2.546051 4.409890 0.000000\n0.000000 0.000000 7.795403\nZr Ga Co\n4 2 6\ndirect\n0.333333 0.666667 0.438604 Zr\n0.666667 0.333333 0.561396 Zr\n0.666667 0.333333 0.938604 Zr\n0.333333 0.666667 0.061396 Zr\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.828121 0.171879 0.250000 Co\n0.828121 0.656242 0.250000 Co\n0.343758 0.171879 0.250000 Co\n0.171879 0.828121 0.750000 Co\n0.171879 0.343758 0.750000 Co\n0.656242 0.828121 0.750000 Co\n",
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},
{
"id": "mp-1102059",
"created_at": "2022-09-04T14:40:16.607962Z",
"structure_string": "Zr4 Ga2 Fe6\n1.0\n5.032094 0.000000 0.000000\n-2.516047 4.357921 0.000000\n0.000000 0.000000 8.210939\nZr Ga Fe\n4 2 6\ndirect\n0.333333 0.666667 0.434464 Zr\n0.666667 0.333333 0.565536 Zr\n0.666667 0.333333 0.934464 Zr\n0.333333 0.666667 0.065536 Zr\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.827688 0.172312 0.250000 Fe\n0.827688 0.655376 0.250000 Fe\n0.344624 0.172312 0.250000 Fe\n0.172312 0.827688 0.750000 Fe\n0.172312 0.344624 0.750000 Fe\n0.655376 0.827688 0.750000 Fe\n",
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"volume_molar": 9.036298742135266,
"formula_full": "Zr4 Ga2 Fe6",
"formula_reduced": "Zr2GaFe3",
"formula_anonymous": "AB2C3",
"energy": -95.67832902,
"energy_per_atom": -7.973194085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.67832902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.202643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.375000Z",
"spacegroup": 194
},
{
"id": "mp-1020626",
"created_at": "2022-09-04T14:45:10.902662Z",
"structure_string": "Zr4 Ga2 P6 O24\n1.0\n8.452481 -4.438404 0.000000\n8.452481 4.438404 0.000000\n6.121872 0.000000 7.325746\nZr Ga P O\n4 2 6 24\ndirect\n0.350689 0.350689 0.350689 Zr\n0.850689 0.850689 0.850689 Zr\n0.649311 0.649311 0.649311 Zr\n0.149311 0.149311 0.149311 Zr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.962504 0.537496 0.250000 P\n0.250000 0.962504 0.537496 P\n0.537496 0.250000 0.962504 P\n0.750000 0.037496 0.462504 P\n0.462504 0.750000 0.037496 P\n0.037496 0.462504 0.750000 P\n0.131808 0.510938 0.260953 O\n0.260953 0.131808 0.510938 O\n0.510938 0.260953 0.131808 O\n0.760953 0.010938 0.631808 O\n0.631808 0.760953 0.010938 O\n0.010938 0.631808 0.760953 O\n0.868192 0.489062 0.739047 O\n0.739047 0.868192 0.489062 O\n0.489062 0.739047 0.868192 O\n0.239047 0.989062 0.368192 O\n0.368192 0.239047 0.989062 O\n0.989062 0.368192 0.239047 O\n0.206200 0.430223 0.578042 O\n0.578042 0.206200 0.430223 O\n0.430223 0.578042 0.206200 O\n0.078042 0.930223 0.706200 O\n0.706200 0.078042 0.930223 O\n0.930223 0.706200 0.078042 O\n0.793800 0.569777 0.421958 O\n0.421958 0.793800 0.569777 O\n0.569777 0.421958 0.793800 O\n0.921958 0.069777 0.293800 O\n0.293800 0.921958 0.069777 O\n0.069777 0.293800 0.921958 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zr",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P-Zr",
"density": 3.2451090807897685,
"density_atomic": 0.06549522138673312,
"volume": 549.6584214507633,
"volume_molar": 9.194778844155278,
"formula_full": "Zr4 Ga2 P6 O24",
"formula_reduced": "Zr2Ga(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -300.56134141,
"energy_per_atom": -8.348926150277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.07334141,
"band_gap": 3.8398,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.855000Z",
"spacegroup": 167
}
]
}