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{
"id": "mp-1182597",
"created_at": "2022-09-04T14:46:08.134748Z",
"structure_string": "Co4 N32 Cl8\n1.0\n10.841773 0.000000 0.000000\n0.000000 8.610165 0.000000\n0.000000 4.644189 10.809024\nCo N Cl\n4 32 8\ndirect\n0.899816 0.593625 0.216216 Co\n0.600184 0.593625 0.716216 Co\n0.100184 0.406375 0.783784 Co\n0.399816 0.406375 0.283784 Co\n0.986020 0.111245 0.358665 N\n0.513980 0.111245 0.858665 N\n0.013980 0.888755 0.641335 N\n0.486020 0.888755 0.141335 N\n0.021145 0.106879 0.258441 N\n0.478855 0.106879 0.758441 N\n0.978855 0.893121 0.741559 N\n0.521145 0.893121 0.241559 N\n0.071466 0.098495 0.175791 N\n0.428534 0.098495 0.675791 N\n0.928534 0.901505 0.824209 N\n0.571466 0.901505 0.324209 N\n0.753794 0.625808 0.223921 N\n0.746206 0.625808 0.723921 N\n0.246206 0.374192 0.776079 N\n0.253794 0.374192 0.276079 N\n0.859910 0.144493 0.356324 N\n0.640090 0.144493 0.856324 N\n0.140090 0.855507 0.643676 N\n0.359910 0.855507 0.143676 N\n0.988897 0.557455 0.344288 N\n0.511103 0.557455 0.844288 N\n0.011103 0.442545 0.655712 N\n0.488897 0.442545 0.155712 N\n0.951567 0.559724 0.102866 N\n0.548433 0.559724 0.602866 N\n0.048433 0.440276 0.897134 N\n0.451567 0.440276 0.397134 N\n0.832127 0.157842 0.455227 N\n0.667873 0.157842 0.955227 N\n0.167873 0.842158 0.544773 N\n0.332127 0.842158 0.044773 N\n0.676059 0.204041 0.455517 Cl\n0.823941 0.204041 0.955517 Cl\n0.323941 0.795959 0.544483 Cl\n0.176059 0.795959 0.044483 Cl\n0.614132 0.532264 0.097515 Cl\n0.885868 0.532264 0.597515 Cl\n0.385868 0.467736 0.902485 Cl\n0.114132 0.467736 0.402485 Cl\n",
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"formula_full": "Co4 N32 Cl8",
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"spacegroup": 14
},
{
"id": "mp-1080104",
"created_at": "2022-09-04T14:46:08.140382Z",
"structure_string": "Pr2 B4 Ir4\n1.0\n0.000000 4.728619 5.369573\n3.019656 0.000000 5.369573\n3.019656 4.728619 0.000000\nPr B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.177406 0.822594 0.177406 B\n0.072594 0.427406 0.072594 B\n0.822594 0.177406 0.822594 B\n0.427406 0.072594 0.427406 B\n0.870671 0.870671 0.129329 Ir\n0.129329 0.129329 0.870671 Ir\n0.379329 0.379329 0.120671 Ir\n0.120671 0.120671 0.379329 Ir\n",
"nsites": 10,
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"elements": [
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"density": 11.846116999967872,
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"volume": 153.3421472770516,
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"formula_full": "Pr2 B4 Ir4",
"formula_reduced": "Pr(BIr)2",
"formula_anonymous": "AB2C2",
"energy": -78.87359596,
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"updated_at": "2021-11-28T01:37:21.276000Z",
"spacegroup": 70
},
{
"id": "mp-1216959",
"created_at": "2022-09-04T14:46:08.140982Z",
"structure_string": "Ti1 Cr1\n1.0\n-1.534794 -1.589670 1.589670\n-1.534794 1.589670 -1.589670\n0.000000 -2.855466 -2.855466\nTi Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 2,
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"density": 5.9505907818376516,
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"volume": 27.867246285514554,
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"formula_full": "Ti1 Cr1",
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"updated_at": "2021-11-28T01:37:24.995000Z",
"spacegroup": 65
},
{
"id": "mp-1075036",
"created_at": "2022-09-04T14:46:08.143721Z",
"structure_string": "Mg6 Si8\n1.0\n5.080613 0.000000 0.000000\n-1.376713 6.879440 0.000000\n-0.479047 -2.914821 7.263361\nMg Si\n6 8\ndirect\n0.902424 0.898120 0.423431 Mg\n0.386352 0.769570 0.643691 Mg\n0.675841 0.611396 0.942117 Mg\n0.371662 0.205895 0.960818 Mg\n0.798284 0.467615 0.514363 Mg\n0.261177 0.850092 0.119196 Mg\n0.232531 0.372915 0.684101 Si\n0.821148 0.206624 0.770523 Si\n0.932243 0.464030 0.167711 Si\n0.457817 0.565469 0.258107 Si\n0.934948 0.887392 0.799337 Si\n0.220246 0.281129 0.340708 Si\n0.449530 0.099586 0.502208 Si\n0.809147 0.066618 0.120359 Si\n",
"nsites": 14,
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"elements": [
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"volume": 253.86733978087642,
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"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
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"energy": -50.714580260000005,
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"spacegroup": 1
},
{
"id": "mp-1223995",
"created_at": "2022-09-04T14:46:08.149417Z",
"structure_string": "Ho4 Cd1 S7\n1.0\n1.912781 6.361204 0.000000\n-1.912781 6.361204 0.000000\n0.000000 2.961224 11.181492\nHo Cd S\n4 1 7\ndirect\n0.693711 0.693711 0.199096 Ho\n0.307244 0.307244 0.804178 Ho\n0.000067 0.000067 0.002515 Ho\n0.114884 0.114884 0.571509 Ho\n0.884610 0.884610 0.420786 Cd\n0.740876 0.740876 0.647691 S\n0.257556 0.257556 0.350726 S\n0.340701 0.340701 0.049466 S\n0.659658 0.659658 0.948738 S\n0.039521 0.039521 0.216792 S\n0.960539 0.960539 0.785728 S\n0.500633 0.500633 0.502777 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Cd-Ho-S",
"density": 6.081771674233091,
"density_atomic": 0.04410084596512545,
"volume": 272.10362380552726,
"volume_molar": 13.655386032191434,
"formula_full": "Ho4 Cd1 S7",
"formula_reduced": "Ho4CdS7",
"formula_anonymous": "AB4C7",
"energy": -73.12000466,
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"updated_at": "2021-11-28T01:37:23.095000Z",
"spacegroup": 8
},
{
"id": "mp-11709",
"created_at": "2022-09-04T14:46:08.154875Z",
"structure_string": "Sm2 B6 O12\n1.0\n4.068952 4.920334 0.000000\n-4.068952 4.920334 0.000000\n0.000000 3.802918 5.097377\nSm B O\n2 6 12\ndirect\n0.796304 0.203696 0.250000 Sm\n0.203696 0.796304 0.750000 Sm\n0.338733 0.207437 0.087778 B\n0.792563 0.661267 0.412222 B\n0.222541 0.777459 0.250000 B\n0.777459 0.222541 0.750000 B\n0.661267 0.792563 0.912222 B\n0.207437 0.338733 0.587778 B\n0.217465 0.990688 0.291564 O\n0.416560 0.786305 0.005585 O\n0.213695 0.583440 0.494415 O\n0.583440 0.213695 0.994415 O\n0.386596 0.205995 0.506698 O\n0.794005 0.613404 0.993302 O\n0.613404 0.794005 0.493302 O\n0.205995 0.386596 0.006698 O\n0.782535 0.009312 0.708436 O\n0.990688 0.217465 0.791564 O\n0.786305 0.416560 0.505585 O\n0.009312 0.782535 0.208436 O\n",
"nsites": 20,
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"elements": [
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"density": 4.536296662744855,
"density_atomic": 0.09798872210208981,
"volume": 204.10512119101776,
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"formula_full": "Sm2 B6 O12",
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"formula_anonymous": "AB3C6",
"energy": -172.23968130999998,
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"updated_at": "2021-11-28T01:37:22.610000Z",
"spacegroup": 15
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{
"id": "mp-1518158",
"created_at": "2022-09-04T14:46:08.157509Z",
"structure_string": "Ca1 Eu1 Nb1 W1 O6\n1.0\n-0.000000 -4.102038 -4.102038\n4.102038 -0.000000 -4.102038\n4.102038 -4.102038 -0.000000\nCa Eu Nb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.755928 0.244072 0.244072 O\n0.244072 0.755928 0.755928 O\n0.755928 0.244072 0.755928 O\n0.244072 0.755928 0.244072 O\n0.755928 0.755928 0.244072 O\n0.244072 0.244072 0.755928 O\n",
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"volume": 138.04765487165187,
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"formula_full": "Ca1 Eu1 Nb1 W1 O6",
"formula_reduced": "CaEuNbWO6",
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"energy": -92.89103736,
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{
"id": "mp-30776",
"created_at": "2022-09-04T14:46:08.161284Z",
"structure_string": "Pr1 Mg12\n1.0\n-5.178915 5.178915 2.928896\n5.178915 -5.178915 2.928896\n5.178915 5.178915 -2.928896\nPr Mg\n1 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.647517 0.000000 0.647517 Mg\n0.000000 0.352483 0.352483 Mg\n0.000000 0.647517 0.647517 Mg\n0.352483 0.000000 0.352483 Mg\n0.712679 0.500000 0.212679 Mg\n0.500000 0.287321 0.787321 Mg\n0.500000 0.712679 0.212679 Mg\n0.287321 0.500000 0.787321 Mg\n",
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{
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"formula_full": "In2 Ga6",
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{
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"structure_string": "Tm2 Ni12 P7\n1.0\n4.508057 -7.808184 0.000000\n4.508057 7.808184 0.000000\n0.000000 0.000000 3.661473\nTm Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Tm\n0.333333 0.666667 0.000000 Tm\n0.435101 0.060957 0.000000 Ni\n0.625856 0.564899 0.000000 Ni\n0.939043 0.374144 0.000000 Ni\n0.153104 0.275227 0.000000 Ni\n0.122123 0.846896 0.000000 Ni\n0.724773 0.877877 0.000000 Ni\n0.382332 0.431820 0.500000 Ni\n0.049488 0.617668 0.500000 Ni\n0.568180 0.950512 0.500000 Ni\n0.217683 0.094596 0.500000 Ni\n0.876913 0.782317 0.500000 Ni\n0.905404 0.123087 0.500000 Ni\n0.000000 0.000000 0.000000 P\n0.408190 0.293189 0.000000 P\n0.885000 0.591810 0.000000 P\n0.706811 0.115000 0.000000 P\n0.112687 0.406753 0.500000 P\n0.294066 0.887313 0.500000 P\n0.593247 0.705934 0.500000 P\n",
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{
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"created_at": "2022-09-04T14:46:08.167062Z",
"structure_string": "Te4 H20 O24\n1.0\n9.398014 0.000000 0.000000\n0.000000 6.528012 0.000000\n0.000000 1.374221 8.267287\nTe H O\n4 20 24\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.711025 0.766114 0.534145 H\n0.788975 0.766114 0.034145 H\n0.288975 0.233886 0.465855 H\n0.211025 0.233886 0.965855 H\n0.889911 0.026853 0.724253 H\n0.610089 0.026853 0.224254 H\n0.110089 0.973147 0.275747 H\n0.389911 0.973147 0.775747 H\n0.909660 0.347329 0.874841 H\n0.590340 0.347329 0.374841 H\n0.090340 0.652671 0.125159 H\n0.409660 0.652671 0.625159 H\n0.953924 0.686159 0.737713 H\n0.546076 0.686159 0.237713 H\n0.046076 0.313841 0.262287 H\n0.453924 0.313841 0.762287 H\n0.664230 0.708655 0.797475 H\n0.835770 0.708655 0.297475 H\n0.335770 0.291345 0.202525 H\n0.164230 0.291345 0.702525 H\n0.843512 0.836467 0.112481 O\n0.656488 0.836467 0.612481 O\n0.156488 0.163533 0.887519 O\n0.343512 0.163533 0.387519 O\n0.943258 0.917065 0.794483 O\n0.556742 0.917065 0.294483 O\n0.056742 0.082935 0.205517 O\n0.443258 0.082935 0.705517 O\n0.622988 0.241000 0.467172 O\n0.877012 0.241000 0.967172 O\n0.377012 0.759000 0.532828 O\n0.122988 0.759000 0.032828 O\n0.906444 0.230498 0.540962 O\n0.593556 0.230498 0.040962 O\n0.093556 0.769502 0.459038 O\n0.406444 0.769502 0.959038 O\n0.557614 0.539140 0.217029 O\n0.942386 0.539140 0.717029 O\n0.442386 0.460860 0.782971 O\n0.057614 0.460860 0.282971 O\n0.673085 0.648072 0.916402 O\n0.826915 0.648072 0.416402 O\n0.326915 0.351928 0.083598 O\n0.173085 0.351928 0.583598 O\n",
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"elements": [
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],
"chemical_system": "H-O-Te",
"density": 2.994152015466526,
"density_atomic": 0.09463704935594151,
"volume": 507.2009358561691,
"volume_molar": 6.363407144436628,
"formula_full": "Te4 H20 O24",
"formula_reduced": "TeH5O6",
"formula_anonymous": "AB5C6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.85641525,
"band_gap": 0.2608,
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"is_magnetic": true,
"total_magnetization": 4.0003923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.976000Z",
"spacegroup": 14
},
{
"id": "mp-1187338",
"created_at": "2022-09-04T14:46:08.170306Z",
"structure_string": "Tb1 Ho3\n1.0\n4.990634 0.000000 0.000000\n0.000000 4.990634 0.000000\n0.000000 0.000000 4.990634\nTb Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
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"elements": [
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],
"chemical_system": "Ho-Tb",
"density": 8.733156744118581,
"density_atomic": 0.03218050301385332,
"volume": 124.29886500773615,
"volume_molar": 18.713631534620642,
"formula_full": "Tb1 Ho3",
"formula_reduced": "TbHo3",
"formula_anonymous": "AB3",
"energy": -18.28199961,
"energy_per_atom": -4.5704999025,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.28199961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.663000Z",
"spacegroup": 221
}
]
}