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{
"id": "mp-1246741",
"created_at": "2022-09-04T14:43:56.179181Z",
"structure_string": "Cr4 S3 N2\n1.0\n5.827957 -0.095223 -0.204592\n0.893374 3.007041 0.000000\n5.306260 -1.576459 6.406589\nCr S N\n4 3 2\ndirect\n0.320432 0.839784 0.644956 Cr\n0.679568 0.160216 0.355044 Cr\n0.539042 0.730479 0.114451 Cr\n0.460958 0.269521 0.885549 Cr\n0.000000 0.000000 0.000000 S\n0.824695 0.587652 0.773757 S\n0.175305 0.412348 0.226243 S\n0.482290 0.758854 0.368087 N\n0.517710 0.241146 0.631913 N\n",
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"volume": 116.37251426933186,
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"formula_full": "Cr4 S3 N2",
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{
"id": "mp-1253019",
"created_at": "2022-09-04T14:43:56.188492Z",
"structure_string": "Fe8 Si16 O48\n1.0\n5.112886 0.000000 0.000000\n0.000000 10.761491 0.000000\n0.000000 0.000000 18.832429\nFe Si O\n8 16 48\ndirect\n0.437347 0.548572 0.374386 Fe\n0.562653 0.451428 0.625614 Fe\n0.937347 0.451428 0.125614 Fe\n0.062653 0.548572 0.874386 Fe\n0.437347 0.048572 0.125614 Fe\n0.562653 0.951428 0.874386 Fe\n0.937347 0.951428 0.374386 Fe\n0.062653 0.048572 0.625614 Fe\n0.622642 0.168203 0.277755 Si\n0.762290 0.330155 0.972389 Si\n0.737710 0.330155 0.472389 Si\n0.877358 0.668203 0.722245 Si\n0.122642 0.831797 0.222245 Si\n0.377358 0.331797 0.777755 Si\n0.262290 0.169845 0.972389 Si\n0.762290 0.830155 0.527611 Si\n0.737710 0.830155 0.027611 Si\n0.877358 0.168203 0.777755 Si\n0.377358 0.831797 0.722245 Si\n0.622642 0.668203 0.222245 Si\n0.237710 0.669845 0.027611 Si\n0.122642 0.331797 0.277755 Si\n0.237710 0.169845 0.472389 Si\n0.262290 0.669845 0.527611 Si\n0.805703 0.043602 0.821877 O\n0.330182 0.545941 0.573004 O\n0.194297 0.956398 0.178123 O\n0.767352 0.857651 0.442983 O\n0.267352 0.642349 0.442983 O\n0.965303 0.716761 0.547264 O\n0.870805 0.138256 0.692864 O\n0.129195 0.361744 0.192864 O\n0.767352 0.357651 0.057017 O\n0.870805 0.638256 0.807136 O\n0.305703 0.956398 0.678123 O\n0.732648 0.857651 0.942983 O\n0.669818 0.454059 0.426996 O\n0.370805 0.361744 0.692864 O\n0.694297 0.543602 0.178123 O\n0.330182 0.045941 0.926996 O\n0.305703 0.456398 0.821877 O\n0.171098 0.219794 0.797158 O\n0.328902 0.219794 0.297158 O\n0.534697 0.216761 0.452736 O\n0.732648 0.357651 0.557017 O\n0.629195 0.138256 0.192864 O\n0.830182 0.954059 0.573004 O\n0.171098 0.719794 0.702842 O\n0.232648 0.642349 0.942983 O\n0.629195 0.638256 0.307136 O\n0.669818 0.954059 0.073004 O\n0.267352 0.142349 0.057017 O\n0.169818 0.045941 0.426996 O\n0.671098 0.280206 0.797158 O\n0.194297 0.456398 0.321877 O\n0.828902 0.280206 0.297158 O\n0.828902 0.780206 0.202842 O\n0.830182 0.454059 0.926996 O\n0.232648 0.142349 0.557017 O\n0.169818 0.545941 0.073004 O\n0.328902 0.719794 0.202842 O\n0.034697 0.283239 0.452736 O\n0.465303 0.283239 0.952736 O\n0.671098 0.780206 0.702842 O\n0.465303 0.783239 0.547264 O\n0.534697 0.716761 0.047264 O\n0.034697 0.783239 0.047264 O\n0.370805 0.861744 0.807136 O\n0.694297 0.043602 0.321877 O\n0.965303 0.216761 0.952736 O\n0.129195 0.861744 0.307136 O\n0.805703 0.543602 0.678123 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 2.6667568182284502,
"density_atomic": 0.06948444633036387,
"volume": 1036.2031188631183,
"volume_molar": 8.666890330200985,
"formula_full": "Fe8 Si16 O48",
"formula_reduced": "Fe(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -570.28574891,
"energy_per_atom": -7.920635401527779,
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"energy_uncorrected": -519.26174891,
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"updated_at": "2021-11-28T01:36:24.339000Z",
"spacegroup": 61
},
{
"id": "mp-1297726",
"created_at": "2022-09-04T14:43:56.176094Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n-3.859350 -3.859076 0.003030\n-1.929557 1.922925 10.257338\n-3.859439 3.859173 -0.003152\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.000793 0.004354 0.496313 Sr\n0.501426 0.004697 0.996869 Sr\n0.999935 0.364438 0.317912 Sr\n0.499916 0.364286 0.817937 Sr\n0.500149 0.634076 0.185814 La\n0.997210 0.634011 0.682649 La\n0.500259 0.195184 0.402248 Mn\n0.000713 0.195187 0.901776 Mn\n0.999552 0.808520 0.096133 Co\n0.499288 0.808589 0.596418 Co\n0.996996 0.600840 0.202839 O\n0.503497 0.600593 0.696079 O\n0.499523 0.395026 0.302644 O\n0.000158 0.394924 0.802887 O\n0.500821 0.010633 0.493993 O\n0.002420 0.010631 0.992087 O\n0.755940 0.797389 0.860495 O\n0.240738 0.797552 0.345267 O\n0.741780 0.798422 0.359001 O\n0.256752 0.795159 0.845429 O\n0.750512 0.196505 0.651365 O\n0.250335 0.196375 0.151418 O\n0.750591 0.196165 0.151279 O\n0.250697 0.196446 0.651150 O\n",
"nsites": 24,
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"elements": [
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"La",
"Mn",
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"O"
],
"chemical_system": "Co-La-Mn-O-Sr",
"density": 5.868725437481584,
"density_atomic": 0.07853660429871201,
"volume": 305.5899884430526,
"volume_molar": 7.667941355211817,
"formula_full": "Sr4 La2 Mn2 Co2 O14",
"formula_reduced": "Sr2LaMnCoO7",
"formula_anonymous": "ABCD2E7",
"energy": -181.83890241,
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"energy_uncorrected": -165.60890241,
"band_gap": 0.5363999999999995,
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"total_magnetization": 8.31e-05,
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"updated_at": "2021-11-28T01:36:23.849000Z",
"spacegroup": 41
},
{
"id": "mp-1040938",
"created_at": "2022-09-04T14:43:56.280995Z",
"structure_string": "Mg6 Co12 O24\n1.0\n2.989063 -5.177210 0.000000\n2.989063 5.177210 0.000000\n0.000000 0.000000 14.606713\nMg Co O\n6 12 24\ndirect\n0.666667 0.333333 0.955898 Mg\n0.333333 0.666667 0.624296 Mg\n0.333333 0.666667 0.998928 Mg\n0.000000 0.000000 0.291018 Mg\n0.666667 0.333333 0.709911 Mg\n0.333333 0.666667 0.375202 Mg\n0.167957 0.832043 0.833664 Co\n0.167957 0.335915 0.833664 Co\n0.833221 0.166779 0.500105 Co\n0.664085 0.832043 0.833664 Co\n0.000000 0.000000 0.667047 Co\n0.833221 0.666442 0.500105 Co\n0.500521 0.499479 0.166790 Co\n0.333558 0.166779 0.500105 Co\n0.998957 0.499479 0.166790 Co\n0.666667 0.333333 0.333165 Co\n0.500521 0.001043 0.166790 Co\n0.000000 0.000000 0.044583 Co\n0.489023 0.978047 0.906473 O\n0.333333 0.666667 0.758788 O\n0.021953 0.510977 0.906473 O\n0.489023 0.510977 0.906473 O\n0.848834 0.151166 0.753233 O\n0.154370 0.308741 0.577463 O\n0.302331 0.151166 0.753233 O\n0.000000 0.000000 0.909323 O\n0.691259 0.845630 0.577463 O\n0.000000 0.000000 0.426091 O\n0.848834 0.697669 0.753233 O\n0.154370 0.845630 0.577463 O\n0.512622 0.487378 0.421446 O\n0.818875 0.637751 0.248682 O\n0.974755 0.487378 0.421446 O\n0.666667 0.333333 0.574446 O\n0.666667 0.333333 0.091996 O\n0.362249 0.181125 0.248682 O\n0.512622 0.025245 0.421446 O\n0.818875 0.181125 0.248682 O\n0.175875 0.824125 0.091101 O\n0.333333 0.666667 0.240550 O\n0.648249 0.824125 0.091101 O\n0.175875 0.351751 0.091101 O\n",
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"density_atomic": 0.09290432848190702,
"volume": 452.0779675855408,
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"formula_full": "Mg6 Co12 O24",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -287.15019696,
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"energy_above_hull": null,
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"spacegroup": 156
},
{
"id": "mp-1517359",
"created_at": "2022-09-04T14:43:56.281469Z",
"structure_string": "K1 Ca1 Ce1 Fe1 O6\n1.0\n-0.000000 -4.092653 -4.092653\n4.092653 -0.000000 -4.092653\n4.092653 -4.092653 -0.000000\nK Ca Ce Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.733299 0.266701 0.266701 O\n0.266701 0.733299 0.733299 O\n0.733299 0.266701 0.733299 O\n0.266701 0.733299 0.266701 O\n0.733299 0.733299 0.266701 O\n0.266701 0.266701 0.733299 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-Ce-Fe-K-O",
"density": 4.495052007690393,
"density_atomic": 0.07293823202578183,
"volume": 137.1023086557027,
"volume_molar": 8.25649401245608,
"formula_full": "K1 Ca1 Ce1 Fe1 O6",
"formula_reduced": "KCaCeFeO6",
"formula_anonymous": "ABCDE6",
"energy": -71.25276463,
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"updated_at": "2021-11-28T01:36:19.844000Z",
"spacegroup": 216
},
{
"id": "mp-1234410",
"created_at": "2022-09-04T14:43:56.283181Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.936348 0.000878 0.081007\n4.433009 -7.612252 0.011439\n4.370989 -2.574133 -7.186743\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.965474 0.014479 0.008216 Mg\n0.086419 0.633261 0.641295 Fe\n0.708966 0.773107 0.756628 Fe\n0.914770 0.360132 0.364180 Fe\n0.350371 0.870407 0.895993 Co\n0.496309 0.515236 0.488520 Co\n0.520162 0.156726 0.161733 Sb\n0.207913 0.255132 0.567970 P\n0.213986 0.961496 0.263296 P\n0.203798 0.562542 0.972325 P\n0.734782 0.465572 0.053429 P\n0.741996 0.061419 0.739840 P\n0.743278 0.745599 0.455428 P\n0.051514 0.114051 0.337148 O\n0.041945 0.499621 0.121070 O\n0.040137 0.331174 0.510469 O\n0.178461 0.106561 0.764028 O\n0.382474 0.174037 0.425082 O\n0.245360 0.410912 0.570341 O\n0.175193 0.945588 0.119095 O\n0.254311 0.762138 0.419810 O\n0.563784 0.621762 0.988430 O\n0.243881 0.562625 0.776611 O\n0.780776 0.273336 0.055272 O\n0.569982 0.003543 0.819779 O\n0.392818 0.002063 0.178382 O\n0.167185 0.760849 0.954876 O\n0.701654 0.460525 0.245777 O\n0.381838 0.425101 0.020868 O\n0.709304 0.253447 0.582842 O\n0.787849 0.064063 0.883542 O\n0.709218 0.592381 0.449867 O\n0.570662 0.827963 0.605245 O\n0.789811 0.888759 0.263376 O\n0.895778 0.668766 0.542972 O\n0.887777 0.549785 0.894076 O\n0.894755 0.896155 0.664689 O\n",
"nsites": 37,
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"elements": [
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"density": 3.386706810188769,
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.67936731,
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"updated_at": "2021-11-28T01:36:09.225000Z",
"spacegroup": 1
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{
"id": "mp-1247262",
"created_at": "2022-09-04T14:43:56.220313Z",
"structure_string": "Mg2 Cr2 W2 S8\n1.0\n5.938467 0.033352 3.482044\n1.934604 6.061174 3.608613\n-0.203467 0.014453 7.310406\nMg Cr W S\n2 2 2 8\ndirect\n0.850420 0.891365 0.891727 Mg\n0.113063 0.135856 0.136696 Mg\n0.500850 0.504441 0.988299 Cr\n0.499121 0.989649 0.504607 Cr\n0.451417 0.502678 0.503114 W\n0.053618 0.497345 0.497956 W\n0.753242 0.731684 0.730768 S\n0.276314 0.218567 0.739550 S\n0.275760 0.739182 0.219021 S\n0.700443 0.267155 0.267272 S\n0.739776 0.296806 0.727809 S\n0.276868 0.734409 0.734219 S\n0.269699 0.263297 0.261832 S\n0.739412 0.727561 0.297130 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.836250434993562,
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"volume": 266.7170398760674,
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"formula_full": "Mg2 Cr2 W2 S8",
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"formula_anonymous": "ABCD4",
"energy": -95.75108313,
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"spacegroup": 8
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{
"id": "mp-30409",
"created_at": "2022-09-04T14:43:56.582599Z",
"structure_string": "Mn2 Au1\n1.0\n-1.431722 1.431722 5.670830\n1.431722 -1.431722 5.670830\n1.431722 1.431722 -5.670830\nMn Au\n2 1\ndirect\n0.673330 0.673330 0.000000 Mn\n0.326670 0.326670 0.000000 Mn\n0.000000 0.000000 0.000000 Au\n",
"nsites": 3,
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"elements": [
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"volume": 46.49690186682025,
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"formula_full": "Mn2 Au1",
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{
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}