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{
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"results": [
{
"id": "mp-20147",
"created_at": "2022-09-04T14:44:31.311985Z",
"structure_string": "Zr4 Mn4 P4\n1.0\n3.640486 0.000000 0.000000\n0.000000 6.453392 0.000000\n0.000000 0.000000 7.534430\nZr Mn P\n4 4 4\ndirect\n0.250000 0.530758 0.675564 Zr\n0.250000 0.030758 0.824436 Zr\n0.750000 0.969242 0.175564 Zr\n0.750000 0.469242 0.324436 Zr\n0.750000 0.364854 0.940492 Mn\n0.250000 0.135146 0.440492 Mn\n0.750000 0.864854 0.559508 Mn\n0.250000 0.635146 0.059508 Mn\n0.250000 0.268412 0.126833 P\n0.250000 0.768412 0.373167 P\n0.750000 0.731588 0.873167 P\n0.750000 0.231588 0.626833 P\n",
"nsites": 12,
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"formula_full": "Zr4 Mn4 P4",
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"spacegroup": 62
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{
"id": "mp-1188022",
"created_at": "2022-09-04T14:45:17.660383Z",
"structure_string": "Zr1 Mn1 Rh2\n1.0\n0.000000 3.192859 3.192859\n3.192859 0.000000 3.192859\n3.192859 3.192859 0.000000\nZr Mn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume": 65.09823531422059,
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"formula_full": "Zr1 Mn1 Rh2",
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"updated_at": "2021-11-28T01:37:02.732000Z",
"spacegroup": 225
},
{
"id": "mp-1093558",
"created_at": "2022-09-04T14:46:29.617767Z",
"structure_string": "Zr1 Mn1 Rh2\n1.0\n-4.773424 5.521484 7.807114\n4.773424 -5.521484 7.807114\n4.773424 5.521484 -7.807114\nZr Mn Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.266851 0.266851 Rh\n0.000000 0.733149 0.733149 Rh\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mn-Rh-Zr",
"density": 0.7101043288232245,
"density_atomic": 0.004859858770078939,
"volume": 823.0691855959074,
"volume_molar": 123.91596227192797,
"formula_full": "Zr1 Mn1 Rh2",
"formula_reduced": "ZrMnRh2",
"formula_anonymous": "ABC2",
"energy": -23.24361301,
"energy_per_atom": -5.8109032525,
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"updated_at": "2021-11-28T01:37:43.078000Z",
"spacegroup": 71
},
{
"id": "mp-22227",
"created_at": "2022-09-04T14:42:20.529168Z",
"structure_string": "Zr4 Mn4 Si4\n1.0\n3.702111 0.000000 0.000000\n0.000000 6.594071 0.000000\n0.000000 0.000000 7.647708\nZr Mn Si\n4 4 4\ndirect\n0.250000 0.526203 0.680114 Zr\n0.250000 0.026203 0.819886 Zr\n0.750000 0.973797 0.180114 Zr\n0.750000 0.473797 0.319886 Zr\n0.750000 0.361089 0.935178 Mn\n0.250000 0.138911 0.435178 Mn\n0.750000 0.861089 0.564822 Mn\n0.250000 0.638911 0.064822 Mn\n0.250000 0.273710 0.121338 Si\n0.250000 0.773710 0.378662 Si\n0.750000 0.726290 0.878662 Si\n0.750000 0.226290 0.621338 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-Si-Zr",
"density": 6.1992821663206525,
"density_atomic": 0.0642757115965832,
"volume": 186.69571603214897,
"volume_molar": 9.369232343621583,
"formula_full": "Zr4 Mn4 Si4",
"formula_reduced": "ZrMnSi",
"formula_anonymous": "ABC",
"energy": -100.58987767,
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"updated_at": "2021-11-28T01:35:46.163000Z",
"spacegroup": 62
},
{
"id": "mp-18059",
"created_at": "2022-09-04T14:47:10.519660Z",
"structure_string": "Zr6 Mn6 Si12\n1.0\n-2.581614 3.946291 8.668014\n2.581614 -3.946291 8.668014\n2.581614 3.946291 -8.668014\nZr Mn Si\n6 6 12\ndirect\n0.353657 0.094700 0.258957 Zr\n0.646343 0.905300 0.741043 Zr\n0.164258 0.905300 0.258957 Zr\n0.835742 0.094700 0.741043 Zr\n0.641104 0.641104 0.000000 Zr\n0.358896 0.358896 0.000000 Zr\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.247838 0.500000 0.747838 Mn\n0.752162 0.500000 0.252162 Mn\n0.000000 0.755408 0.755408 Si\n0.000000 0.244592 0.244592 Si\n0.500000 0.245456 0.745456 Si\n0.500000 0.754544 0.254544 Si\n0.201975 0.201975 0.000000 Si\n0.798025 0.798025 0.000000 Si\n0.288366 0.788366 0.500000 Si\n0.711634 0.211634 0.500000 Si\n0.713538 0.363092 0.350445 Si\n0.286462 0.636908 0.649555 Si\n0.987353 0.636908 0.350445 Si\n0.012647 0.363092 0.649555 Si\n",
"nsites": 24,
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"elements": [
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"Si"
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"chemical_system": "Mn-Si-Zr",
"density": 5.706990574787704,
"density_atomic": 0.06794401887094974,
"volume": 353.2319753646701,
"volume_molar": 8.863386152412067,
"formula_full": "Zr6 Mn6 Si12",
"formula_reduced": "ZrMnSi2",
"formula_anonymous": "ABC2",
"energy": -187.14995263,
"energy_per_atom": -7.797914692916667,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.668000Z",
"spacegroup": 71
},
{
"id": "mp-1197723",
"created_at": "2022-09-04T14:47:06.235016Z",
"structure_string": "Zr12 Mn12 Si24\n1.0\n7.894073 0.000000 0.000000\n0.000000 9.051904 0.000000\n0.000000 0.000000 9.862206\nZr Mn Si\n12 12 24\ndirect\n0.745887 0.825602 0.048439 Zr\n0.745887 0.174398 0.951561 Zr\n0.254113 0.674398 0.548439 Zr\n0.254113 0.325602 0.451561 Zr\n0.254113 0.174398 0.951561 Zr\n0.254113 0.825602 0.048439 Zr\n0.745887 0.325602 0.451561 Zr\n0.745887 0.674398 0.548439 Zr\n0.500000 0.831190 0.321292 Zr\n0.500000 0.168810 0.678708 Zr\n0.500000 0.668810 0.821292 Zr\n0.500000 0.331190 0.178708 Zr\n0.749917 0.584020 0.251461 Mn\n0.749917 0.415980 0.748539 Mn\n0.250083 0.915980 0.751461 Mn\n0.250083 0.084020 0.248539 Mn\n0.250083 0.415980 0.748539 Mn\n0.250083 0.584020 0.251461 Mn\n0.749917 0.084020 0.248539 Mn\n0.749917 0.915980 0.751461 Mn\n0.747024 0.000000 0.500000 Mn\n0.252976 0.500000 0.000000 Mn\n0.252976 0.000000 0.500000 Mn\n0.747024 0.500000 0.000000 Mn\n0.850260 0.834872 0.319106 Si\n0.850260 0.165128 0.680894 Si\n0.149740 0.665128 0.819106 Si\n0.149740 0.334872 0.180894 Si\n0.149740 0.165128 0.680894 Si\n0.149740 0.834872 0.319106 Si\n0.850260 0.334872 0.180894 Si\n0.850260 0.665128 0.819106 Si\n0.500000 0.538723 0.379622 Si\n0.500000 0.461277 0.620378 Si\n0.500000 0.961277 0.879622 Si\n0.500000 0.038723 0.120378 Si\n0.000000 0.539565 0.374194 Si\n0.000000 0.460435 0.625806 Si\n0.000000 0.960435 0.874194 Si\n0.000000 0.039565 0.125806 Si\n0.500000 0.622064 0.106376 Si\n0.500000 0.377936 0.893624 Si\n0.500000 0.877936 0.606376 Si\n0.500000 0.122064 0.393624 Si\n0.000000 0.608893 0.102813 Si\n0.000000 0.391107 0.897187 Si\n0.000000 0.891107 0.602813 Si\n0.000000 0.108893 0.397187 Si\n",
"nsites": 48,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Si-Zr",
"density": 5.721132600158661,
"density_atomic": 0.06811238537271384,
"volume": 704.7176477132899,
"volume_molar": 8.84147681371984,
"formula_full": "Zr12 Mn12 Si24",
"formula_reduced": "ZrMnSi2",
"formula_anonymous": "ABC2",
"energy": -374.07180445,
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"updated_at": "2021-11-28T01:37:54.855000Z",
"spacegroup": 55
},
{
"id": "mp-768613",
"created_at": "2022-09-04T14:41:06.424581Z",
"structure_string": "Zr1 Mn6 Sn6\n1.0\n2.704819 -4.684885 0.000000\n2.704819 4.684885 0.000000\n0.000000 0.000000 8.982055\nZr Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.247480 Mn\n0.000000 0.500000 0.752520 Mn\n0.500000 0.500000 0.247480 Mn\n0.500000 0.500000 0.752520 Mn\n0.500000 0.000000 0.247480 Mn\n0.500000 0.000000 0.752520 Mn\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.327468 Sn\n0.000000 0.000000 0.672532 Sn\n0.666667 0.333333 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.265691477650675,
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"volume": 227.6369976143364,
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"formula_full": "Zr1 Mn6 Sn6",
"formula_reduced": "Zr(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -88.96457513,
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{
"id": "mp-557434",
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"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n3.392834 -5.600151 0.000000\n3.392834 5.600151 0.000000\n0.000000 0.000000 8.413309\nZr Mn Tl F\n2 2 2 14\ndirect\n0.192636 0.807364 0.750000 Zr\n0.807364 0.192636 0.250000 Zr\n0.812331 0.187669 0.750000 Mn\n0.187669 0.812331 0.250000 Mn\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.447547 0.156250 0.750000 F\n0.804356 0.195644 0.494290 F\n0.474794 0.166601 0.250000 F\n0.833399 0.525206 0.250000 F\n0.525206 0.833399 0.750000 F\n0.195644 0.804356 0.505710 F\n0.195644 0.804356 0.994290 F\n0.007681 0.992319 0.750000 F\n0.156250 0.447547 0.250000 F\n0.804356 0.195644 0.005710 F\n0.992319 0.007681 0.250000 F\n0.166601 0.474794 0.750000 F\n0.843750 0.552453 0.750000 F\n0.552453 0.843750 0.250000 F\n",
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"formula_full": "Zr2 Mn2 Tl2 F14",
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{
"id": "mp-1215206",
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"structure_string": "Zr1 Mo1\n1.0\n1.669977 -2.490116 0.000000\n1.669977 2.490116 0.000000\n0.000000 0.000000 4.502669\nZr Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Mo\n",
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"spacegroup": 65
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{
"id": "mp-1215231",
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"structure_string": "Zr1 Mo2\n1.0\n0.000000 2.397910 6.862158\n1.624046 0.000000 6.862158\n1.624046 2.397910 0.000000\nZr Mo\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.324395 0.324395 0.675605 Mo\n0.675605 0.675605 0.324395 Mo\n",
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"spacegroup": 69
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{
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{
"id": "mp-1204294",
"created_at": "2022-09-04T14:44:51.737648Z",
"structure_string": "Zr4 Mo8 O44\n1.0\n-5.971889 5.971889 6.287559\n5.971889 -5.971889 6.287559\n5.971889 5.971889 -6.287559\nZr Mo O\n4 8 44\ndirect\n0.258857 0.258857 0.000000 Zr\n0.758857 0.758857 0.000000 Zr\n0.008857 0.508857 0.500000 Zr\n0.508857 0.008857 0.500000 Zr\n0.053014 0.842796 0.861217 Mo\n0.481579 0.342796 0.789782 Mo\n0.941797 0.303014 0.710218 Mo\n0.441797 0.731579 0.638783 Mo\n0.981579 0.191797 0.138783 Mo\n0.553014 0.691797 0.210218 Mo\n0.592796 0.231579 0.289782 Mo\n0.092796 0.803014 0.361217 Mo\n0.207605 0.863693 0.013179 O\n0.350515 0.363693 0.656088 O\n0.944427 0.457605 0.843912 O\n0.444427 0.600515 0.486821 O\n0.850515 0.194427 0.986821 O\n0.707605 0.694427 0.343912 O\n0.613693 0.100515 0.156088 O\n0.113693 0.957605 0.513179 O\n0.917479 0.921418 0.716760 O\n0.704658 0.421418 0.003939 O\n0.950718 0.167479 0.496061 O\n0.450718 0.954658 0.783240 O\n0.204658 0.200718 0.283240 O\n0.417479 0.700718 0.996061 O\n0.671418 0.454658 0.503939 O\n0.171418 0.667479 0.216760 O\n0.432072 0.250152 0.171250 O\n0.578901 0.750152 0.818079 O\n0.010822 0.682072 0.681921 O\n0.510822 0.828901 0.328750 O\n0.078901 0.260822 0.828750 O\n0.932072 0.760822 0.181921 O\n0.000152 0.328901 0.318079 O\n0.500152 0.182072 0.671250 O\n0.383892 0.272768 0.882524 O\n0.890245 0.772768 0.888876 O\n0.251369 0.633892 0.611124 O\n0.751369 0.140245 0.617476 O\n0.390245 0.501369 0.117476 O\n0.883892 0.001369 0.111124 O\n0.022768 0.640245 0.388876 O\n0.522768 0.133892 0.382524 O\n0.165687 0.011740 0.832365 O\n0.679375 0.511740 0.846054 O\n0.083322 0.415687 0.653946 O\n0.583322 0.929375 0.667635 O\n0.179375 0.333322 0.167635 O\n0.665687 0.833322 0.153946 O\n0.761740 0.429375 0.346054 O\n0.261740 0.915687 0.332365 O\n0.080501 0.080501 0.000000 O\n0.580501 0.580501 0.000000 O\n0.830501 0.330501 0.500000 O\n0.330501 0.830501 0.500000 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zr",
"density": 3.399761125475771,
"density_atomic": 0.062434193870610055,
"volume": 896.9443910184151,
"volume_molar": 9.645581029652456,
"formula_full": "Zr4 Mo8 O44",
"formula_reduced": "ZrMo2O11",
"formula_anonymous": "AB2C11",
"energy": -424.69564416,
"energy_per_atom": -7.583850788571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.85164416,
"band_gap": 0.0812000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0007931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.813000Z",
"spacegroup": 110
}
]
}