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{
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{
"id": "mp-753171",
"created_at": "2022-09-04T14:48:30.640839Z",
"structure_string": "Li4 Cu2 F8\n1.0\n5.235997 0.000000 0.000000\n0.000000 5.736858 0.000000\n0.000000 2.782491 5.101639\nLi Cu F\n4 2 8\ndirect\n0.210679 0.452566 0.071239 Li\n0.789321 0.452566 0.571239 Li\n0.729499 0.662272 0.007783 Li\n0.270501 0.662272 0.507783 Li\n0.744534 0.013536 0.467391 Cu\n0.255466 0.013536 0.967391 Cu\n0.094296 0.360770 0.784186 F\n0.051723 0.828196 0.828531 F\n0.948277 0.828196 0.328531 F\n0.905704 0.360770 0.284186 F\n0.580744 0.664288 0.690111 F\n0.572297 0.144170 0.674154 F\n0.427703 0.144170 0.174154 F\n0.419256 0.664288 0.190111 F\n",
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{
"id": "mp-765902",
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"structure_string": "Zn2 Ni8 O10\n1.0\n1.502761 6.544001 0.000000\n-1.502761 6.544001 0.000000\n0.000000 2.072995 9.743407\nZn Ni O\n2 8 10\ndirect\n0.100060 0.100060 0.700078 Zn\n0.899940 0.899940 0.299922 Zn\n0.399682 0.399682 0.800598 Ni\n0.700329 0.700329 0.900867 Ni\n0.600318 0.600318 0.199402 Ni\n0.299671 0.299671 0.099133 Ni\n0.200180 0.200180 0.399194 Ni\n0.000000 0.000000 0.000000 Ni\n0.799820 0.799820 0.600806 Ni\n0.500000 0.500000 0.500000 Ni\n0.251523 0.251523 0.751370 O\n0.150583 0.150583 0.049910 O\n0.548919 0.548919 0.853058 O\n0.849417 0.849417 0.950090 O\n0.748477 0.748477 0.248630 O\n0.451081 0.451081 0.146942 O\n0.348991 0.348991 0.453375 O\n0.651009 0.651009 0.546625 O\n0.051341 0.051341 0.350530 O\n0.948659 0.948659 0.649470 O\n",
"nsites": 20,
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"elements": [
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"density": 6.588609832008836,
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"volume": 191.63468295158705,
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"formula_full": "Zn2 Ni8 O10",
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"updated_at": "2021-11-28T01:39:48.270000Z",
"spacegroup": 12
},
{
"id": "mp-752870",
"created_at": "2022-09-04T14:48:29.243396Z",
"structure_string": "Zr2 U8 O20\n1.0\n-3.804486 0.000000 0.000000\n-0.002508 -6.567375 0.000000\n1.896829 1.060115 15.470107\nZr U O\n2 8 20\ndirect\n0.792783 0.602589 0.601376 Zr\n0.998644 0.996405 0.999624 Zr\n0.396183 0.801090 0.800006 U\n0.898385 0.300483 0.799813 U\n0.702507 0.899799 0.401616 U\n0.101370 0.699691 0.198781 U\n0.301048 0.101715 0.600568 U\n0.202445 0.402104 0.402702 U\n0.601576 0.198224 0.198207 U\n0.499105 0.497448 0.999082 U\n0.924796 0.972611 0.853186 O\n0.474961 0.831135 0.951648 O\n0.321411 0.769423 0.648883 O\n0.973639 0.315723 0.951399 O\n0.776079 0.919417 0.553707 O\n0.867430 0.626979 0.746000 O\n0.420285 0.476986 0.849821 O\n0.730901 0.576862 0.455669 O\n0.374193 0.125355 0.749973 O\n0.178322 0.725238 0.350878 O\n0.629222 0.874528 0.249816 O\n0.279884 0.435144 0.553599 O\n0.826549 0.283227 0.647866 O\n0.125961 0.373515 0.249237 O\n0.022383 0.681037 0.046052 O\n0.226178 0.076042 0.452552 O\n0.575674 0.523417 0.147793 O\n0.676734 0.226797 0.351769 O\n0.074847 0.023073 0.144946 O\n0.525267 0.164914 0.047213 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 10.339130756114201,
"density_atomic": 0.0776140116520992,
"volume": 386.5281456455756,
"volume_molar": 7.7590896692647915,
"formula_full": "Zr2 U8 O20",
"formula_reduced": "ZrU4O10",
"formula_anonymous": "AB4C10",
"energy": -317.94428369,
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},
{
"id": "mp-1097392",
"created_at": "2022-09-04T14:39:05.542122Z",
"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.0061081565427166,
"density_atomic": 0.004752861758856319,
"volume": 841.5982208080296,
"volume_molar": 126.70557372678789,
"formula_full": "Hf2 Mn1 Tc1",
"formula_reduced": "Hf2MnTc",
"formula_anonymous": "ABC2",
"energy": -25.10938888,
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"updated_at": "2021-11-28T01:34:24.635000Z",
"spacegroup": 71
},
{
"id": "mp-723897",
"created_at": "2022-09-04T14:48:30.712339Z",
"structure_string": "P4\n1.0\n9.200000 0.000000 0.000000\n0.000000 9.200000 0.000000\n0.000000 0.000000 7.400000\nP\n4\ndirect\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.625000 P\n0.500000 0.000000 0.375000 P\n",
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"elements": [
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"density": 0.3284699703709865,
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"volume": 626.3359999999999,
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"formula_full": "P4",
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"formula_anonymous": "A",
"energy": -7.57720448,
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"updated_at": "2021-11-28T01:39:50.799000Z",
"spacegroup": 129
},
{
"id": "mp-1218247",
"created_at": "2022-09-04T14:48:31.419663Z",
"structure_string": "Sr1 Mn2 Bi1 O6\n1.0\n0.000094 3.926401 3.975597\n3.923082 -0.000001 -3.975503\n-0.000097 3.926401 -3.975597\nSr Mn Bi O\n1 2 1 6\ndirect\n0.026647 0.000000 0.973353 Sr\n0.784635 0.500004 0.715365 Mn\n0.284636 0.500004 0.215364 Mn\n0.482242 0.000002 0.517758 Bi\n0.541470 0.999993 0.934346 O\n0.065654 0.999994 0.458530 O\n0.541446 0.475823 0.458554 O\n0.065623 0.524175 0.934377 O\n0.541037 0.500003 0.958961 O\n0.041039 0.500003 0.458962 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.812347189880811,
"density_atomic": 0.08164602412207755,
"volume": 122.47993833781726,
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"formula_full": "Sr1 Mn2 Bi1 O6",
"formula_reduced": "SrMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -74.99299844,
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"spacegroup": 107
},
{
"id": "mp-1247598",
"created_at": "2022-09-04T14:48:29.432539Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O22\n1.0\n7.718789 -0.047866 0.007240\n-0.047866 7.718789 0.007240\n0.007101 0.007101 7.665416\nSr Ca Mn Cr O\n1 7 7 1 22\ndirect\n0.251222 0.251222 0.230293 Sr\n0.252345 0.252345 0.740215 Ca\n0.250844 0.750112 0.241339 Ca\n0.249757 0.747929 0.732434 Ca\n0.750112 0.250844 0.241339 Ca\n0.747929 0.249757 0.732434 Ca\n0.748862 0.748862 0.250676 Ca\n0.750444 0.750444 0.703257 Ca\n0.000539 0.000539 0.506703 Mn\n0.994308 0.505679 0.003894 Mn\n0.999047 0.501022 0.495726 Mn\n0.505679 0.994308 0.003894 Mn\n0.501022 0.999047 0.495726 Mn\n0.506854 0.506854 0.986171 Mn\n0.501281 0.501281 0.508028 Mn\n0.991839 0.991839 0.988067 Cr\n0.958980 0.958980 0.757574 O\n0.030468 0.470513 0.252000 O\n0.965413 0.533921 0.751716 O\n0.470513 0.030468 0.252000 O\n0.533921 0.965413 0.751716 O\n0.539145 0.539145 0.750027 O\n0.239168 0.995728 0.992899 O\n0.249310 0.999441 0.532254 O\n0.254533 0.504454 0.982972 O\n0.252233 0.501062 0.526986 O\n0.760643 0.000726 0.058931 O\n0.755225 0.003247 0.456554 O\n0.742966 0.498416 0.056872 O\n0.744999 0.497326 0.454916 O\n0.995728 0.239168 0.992899 O\n0.999441 0.249310 0.532254 O\n0.000726 0.760643 0.058931 O\n0.003247 0.755225 0.456554 O\n0.504454 0.254533 0.982972 O\n0.501062 0.252233 0.526986 O\n0.498416 0.742966 0.056872 O\n0.497326 0.744999 0.454916 O\n",
"nsites": 38,
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"elements": [
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"volume": 456.6848522190709,
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"formula_full": "Sr1 Ca7 Mn7 Cr1 O22",
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"spacegroup": 8
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{
"id": "mp-1214376",
"created_at": "2022-09-04T14:48:30.570156Z",
"structure_string": "Bi2 H10 N6 O18\n1.0\n6.832990 0.000000 0.000000\n2.556176 8.455349 0.000000\n1.472082 0.487779 10.752103\nBi H N O\n2 10 6 18\ndirect\n0.307833 0.295486 0.310794 Bi\n0.692167 0.704514 0.689206 Bi\n0.075758 0.473920 0.336332 H\n0.924242 0.526080 0.663668 H\n0.682234 0.179593 0.079099 H\n0.317766 0.820407 0.920901 H\n0.725740 0.215288 0.451540 H\n0.274260 0.784712 0.548460 H\n0.125529 0.205826 0.910376 H\n0.874471 0.794174 0.089624 H\n0.131547 0.418633 0.123543 H\n0.868453 0.581367 0.876457 H\n0.295510 0.187546 0.566587 N\n0.704490 0.812454 0.433413 N\n0.145832 0.079896 0.196499 N\n0.854168 0.920104 0.803501 N\n0.499897 0.583458 0.203177 N\n0.500103 0.416542 0.796823 N\n0.034486 0.196540 0.264898 O\n0.965514 0.803460 0.735102 O\n0.293890 0.332768 0.536802 O\n0.706110 0.667232 0.463198 O\n0.600245 0.661267 0.136204 O\n0.399755 0.338733 0.863796 O\n0.573255 0.429832 0.207792 O\n0.426745 0.570168 0.792208 O\n0.331303 0.644940 0.265948 O\n0.668697 0.355060 0.734052 O\n0.279966 0.105165 0.474859 O\n0.720034 0.894835 0.525141 O\n0.072336 0.982171 0.162617 O\n0.927664 0.017829 0.837383 O\n0.311050 0.128252 0.671456 O\n0.688950 0.871748 0.328544 O\n0.336745 0.075619 0.167235 O\n0.663255 0.924381 0.832765 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.13865694868686,
"density_atomic": 0.05795177753593266,
"volume": 621.2061394955213,
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"formula_full": "Bi2 H10 N6 O18",
"formula_reduced": "BiH5(NO3)3",
"formula_anonymous": "AB3C5D9",
"energy": -182.33975746,
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"spacegroup": 2
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{
"id": "mp-1258028",
"created_at": "2022-09-04T14:48:30.029354Z",
"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.192117 0.150933 1.229805\n1.486108 6.525717 0.519079\n0.213421 -0.129715 6.706872\nZn Si Ni O\n2 4 2 12\ndirect\n0.749901 0.236847 0.763284 Zn\n0.250113 0.763272 0.236889 Zn\n0.233875 0.218393 0.388403 Si\n0.266154 0.611601 0.781600 Si\n0.733793 0.388368 0.218441 Si\n0.766068 0.781627 0.611579 Si\n0.750356 0.901107 0.098453 Ni\n0.249934 0.098702 0.901367 Ni\n0.474704 0.330505 0.384125 O\n0.025086 0.615974 0.669652 O\n0.525161 0.669581 0.615834 O\n0.974771 0.383998 0.330419 O\n0.128824 0.138087 0.622198 O\n0.371014 0.377870 0.861975 O\n0.871052 0.861965 0.377732 O\n0.628881 0.622134 0.137985 O\n0.852092 0.205921 0.040299 O\n0.647848 0.959813 0.794026 O\n0.352289 0.040203 0.205974 O\n0.148081 0.794034 0.959768 O\n",
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"formula_full": "Zn2 Si4 Ni2 O12",
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{
"id": "mp-1225456",
"created_at": "2022-09-04T14:39:05.511453Z",
"structure_string": "Er1 Ti1 Fe11 N1\n1.0\n0.000000 0.000000 4.777524\n-4.309147 4.273705 2.388762\n-4.309147 -4.273705 -2.388762\nEr Ti Fe N\n1 1 11 1\ndirect\n0.006732 0.993268 0.006732 Er\n0.635015 0.364985 0.635015 Ti\n0.725829 0.774171 0.225829 Fe\n0.277445 0.222555 0.777445 Fe\n0.497388 0.780001 0.774777 Fe\n0.497388 0.225223 0.219999 Fe\n0.499961 0.997472 0.498579 Fe\n0.001146 0.997472 0.498579 Fe\n0.499961 0.501421 0.002528 Fe\n0.001146 0.501421 0.002528 Fe\n0.356984 0.643016 0.356984 Fe\n0.999822 0.359121 0.358764 Fe\n0.999822 0.641236 0.640879 Fe\n0.501361 0.998639 0.001361 N\n",
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"formula_full": "Er1 Ti1 Fe11 N1",
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{
"id": "mp-1221495",
"created_at": "2022-09-04T14:48:30.601176Z",
"structure_string": "Mo4 Cl12\n1.0\n5.051797 2.908621 0.000000\n-5.051797 2.908621 0.000000\n0.000000 0.577183 13.080951\nMo Cl\n4 12\ndirect\n0.870401 0.129599 0.000000 Mo\n0.129599 0.870401 0.000000 Mo\n0.813367 0.186633 0.500000 Mo\n0.186633 0.813367 0.500000 Mo\n0.835786 0.835786 0.402994 Cl\n0.164214 0.164214 0.597006 Cl\n0.155244 0.155244 0.132504 Cl\n0.844756 0.844756 0.867496 Cl\n0.168480 0.521412 0.895336 Cl\n0.521412 0.168480 0.895336 Cl\n0.831520 0.478588 0.104664 Cl\n0.478588 0.831520 0.104664 Cl\n0.169993 0.498418 0.380526 Cl\n0.498418 0.169993 0.380526 Cl\n0.830007 0.501582 0.619474 Cl\n0.501582 0.830007 0.619474 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo",
"density": 3.495428993410171,
"density_atomic": 0.04162149179615437,
"volume": 384.4167834819973,
"volume_molar": 14.468824878968944,
"formula_full": "Mo4 Cl12",
"formula_reduced": "MoCl3",
"formula_anonymous": "AB3",
"energy": -85.89271695,
"energy_per_atom": -5.368294809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.52471695,
"band_gap": 0.2942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.569000Z",
"spacegroup": 12
},
{
"id": "mp-1228945",
"created_at": "2022-09-04T14:39:05.821108Z",
"structure_string": "Al2 Cr2 Ge2\n1.0\n0.000000 4.106624 4.306512\n2.382370 0.000000 4.306512\n2.382370 4.106624 0.000000\nAl Cr Ge\n2 2 2\ndirect\n0.077861 0.422139 0.077861 Al\n0.422139 0.077861 0.422139 Al\n0.750000 0.750000 0.750000 Cr\n0.000000 0.000000 0.000000 Cr\n0.669343 0.330657 0.669343 Ge\n0.330657 0.669343 0.330657 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Ge"
],
"chemical_system": "Al-Cr-Ge",
"density": 5.97556550535159,
"density_atomic": 0.07120351617110007,
"volume": 84.26550151796108,
"volume_molar": 8.457645189219257,
"formula_full": "Al2 Cr2 Ge2",
"formula_reduced": "AlCrGe",
"formula_anonymous": "ABC",
"energy": -36.47534938,
"energy_per_atom": -6.079224896666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.47534938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9895295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.705000Z",
"spacegroup": 22
}
]
}