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{
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"results": [
{
"id": "mp-676241",
"created_at": "2022-09-04T14:39:22.629766Z",
"structure_string": "Fe2 Cl6\n1.0\n3.755022 0.000000 0.000000\n-1.673611 7.404863 0.000000\n-0.632853 -0.941632 8.804545\nFe Cl\n2 6\ndirect\n0.417350 0.493254 0.140954 Fe\n0.614899 0.789541 0.660606 Fe\n0.178344 0.231520 0.204887 Cl\n0.675321 0.993388 0.509791 Cl\n0.011906 0.671880 0.214510 Cl\n0.426988 0.457870 0.899783 Cl\n0.163135 0.847312 0.814779 Cl\n0.530908 0.523986 0.536756 Cl\n",
"nsites": 8,
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"elements": [
"Fe",
"Cl"
],
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"density": 2.2004130998570646,
"density_atomic": 0.03267785608756013,
"volume": 244.81410220315692,
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"formula_full": "Fe2 Cl6",
"formula_reduced": "FeCl3",
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"updated_at": "2021-11-28T01:34:28.903000Z",
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},
{
"id": "mp-777892",
"created_at": "2022-09-04T14:39:22.633214Z",
"structure_string": "Li4 V2 Fe3 Sb3 O16\n1.0\n6.135425 0.000000 0.000000\n-2.997312 5.363294 0.000000\n-0.189652 -0.142327 9.770776\nLi V Fe Sb O\n4 2 3 3 16\ndirect\n0.326190 0.659785 0.882872 Li\n0.973205 0.987676 0.987734 Li\n0.984251 0.990535 0.503261 Li\n0.649098 0.323977 0.401269 Li\n0.349044 0.679508 0.499031 V\n0.694275 0.344803 0.975851 V\n0.664606 0.832120 0.214844 Fe\n0.834355 0.664204 0.712129 Fe\n0.833028 0.171355 0.712946 Fe\n0.169999 0.832831 0.213902 Sb\n0.170606 0.339026 0.214884 Sb\n0.342944 0.170738 0.714132 Sb\n0.180162 0.852505 0.597363 O\n0.035427 0.521869 0.337427 O\n0.314799 0.655703 0.100643 O\n0.018305 0.011871 0.317670 O\n0.016030 0.016790 0.807405 O\n0.171456 0.330518 0.600495 O\n0.468081 0.960180 0.337524 O\n0.465879 0.504900 0.339474 O\n0.317477 0.157166 0.102705 O\n0.669706 0.842588 0.595479 O\n0.505557 0.460955 0.850060 O\n0.520036 0.035063 0.839830 O\n0.653588 0.318793 0.602815 O\n0.858069 0.687057 0.100709 O\n0.957670 0.468895 0.844192 O\n0.856157 0.178890 0.101193 O\n",
"nsites": 28,
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"elements": [
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"V",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb-V",
"density": 4.743516743198429,
"density_atomic": 0.08708687733574734,
"volume": 321.5180157631693,
"volume_molar": 6.91509552786323,
"formula_full": "Li4 V2 Fe3 Sb3 O16",
"formula_reduced": "Li4V2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.72159556,
"energy_per_atom": -7.0614855557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -176.56159556,
"band_gap": 0.5435999999999996,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.392000Z",
"spacegroup": 1
},
{
"id": "mp-775969",
"created_at": "2022-09-04T14:39:22.660224Z",
"structure_string": "V3 Cr3 W2 O16\n1.0\n5.980107 0.000000 0.000000\n-2.970872 5.221520 0.000000\n-0.168814 -0.102338 9.253319\nV Cr W O\n3 3 2 16\ndirect\n0.339901 0.170536 0.776250 V\n0.171307 0.827259 0.282009 V\n0.164994 0.335220 0.285175 V\n0.829128 0.661385 0.791873 Cr\n0.827973 0.167715 0.791635 Cr\n0.660774 0.828560 0.293124 Cr\n0.674924 0.337143 0.508352 W\n0.340939 0.668462 0.006629 W\n0.829607 0.650182 0.406096 O\n0.948163 0.473456 0.662746 O\n0.645036 0.323213 0.890800 O\n0.010066 0.004646 0.699244 O\n0.001708 0.986775 0.200522 O\n0.825744 0.173320 0.405311 O\n0.519394 0.473921 0.654735 O\n0.520738 0.047466 0.654767 O\n0.654728 0.829687 0.905033 O\n0.356076 0.177438 0.402455 O\n0.471912 0.951585 0.160227 O\n0.478616 0.529494 0.156854 O\n0.323925 0.672521 0.391658 O\n0.179251 0.827011 0.903178 O\n0.047285 0.529311 0.152644 O\n0.177810 0.353892 0.902965 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-O-V-W",
"density": 5.359036051834179,
"density_atomic": 0.08306303715467578,
"volume": 288.93718339853643,
"volume_molar": 7.250084955099674,
"formula_full": "V3 Cr3 W2 O16",
"formula_reduced": "V3Cr3(WO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -215.87557171,
"energy_per_atom": -8.994815487916666,
"energy_above_hull": null,
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"energy_uncorrected": -184.91057171,
"band_gap": 1.0399000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.118000Z",
"spacegroup": 1
},
{
"id": "mp-761021",
"created_at": "2022-09-04T14:39:23.143148Z",
"structure_string": "Li3 Cu1 Te4 O12\n1.0\n5.307740 0.000000 0.000000\n0.009063 5.715457 0.000000\n0.027778 0.826711 7.797379\nLi Cu Te O\n3 1 4 12\ndirect\n0.501329 0.953942 0.226344 Li\n0.996876 0.416454 0.207158 Li\n0.501630 0.913636 0.707773 Li\n0.999412 0.492192 0.747241 Cu\n0.000169 0.995181 0.002116 Te\n0.494597 0.487305 0.493816 Te\n0.007436 0.010715 0.500582 Te\n0.493849 0.512995 0.014098 Te\n0.699325 0.185735 0.572001 O\n0.867648 0.031589 0.264350 O\n0.659459 0.835431 0.958018 O\n0.824402 0.721759 0.582662 O\n0.200217 0.696457 0.096482 O\n0.636516 0.535195 0.253214 O\n0.362563 0.547584 0.783103 O\n0.813091 0.364603 0.957843 O\n0.162411 0.327199 0.432866 O\n0.322793 0.224744 0.092372 O\n0.140132 0.032906 0.734552 O\n0.316145 0.855179 0.443808 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Li-O-Te",
"density": 5.523102666068432,
"density_atomic": 0.08455138950185336,
"volume": 236.54253487533285,
"volume_molar": 7.122462203732318,
"formula_full": "Li3 Cu1 Te4 O12",
"formula_reduced": "Li3Cu(TeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -113.31012778,
"energy_per_atom": -5.665506389,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -105.06612778000002,
"band_gap": 0.0,
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"total_magnetization": 2.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.943000Z",
"spacegroup": 1
},
{
"id": "mp-1176070",
"created_at": "2022-09-04T14:39:22.766428Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.972314 0.000000 0.000000\n-1.603565 5.617556 0.000000\n-1.193825 -0.477395 10.349810\nLi Mn Co O\n9 2 5 16\ndirect\n0.009345 0.253754 0.258153 Li\n0.495142 0.873657 0.622714 Li\n0.993315 0.994442 0.504072 Li\n0.493426 0.624260 0.870858 Li\n0.996907 0.747427 0.738566 Li\n0.508279 0.379174 0.133559 Li\n0.996137 0.500380 0.000477 Li\n0.503341 0.126172 0.370597 Li\n0.000787 0.501597 0.501836 Li\n0.998960 0.998697 0.001417 Mn\n0.992964 0.246197 0.746229 Mn\n0.511086 0.625615 0.384351 Co\n0.502418 0.876092 0.126637 Co\n0.492504 0.123420 0.870089 Co\n0.009309 0.751037 0.252751 Co\n0.499499 0.381581 0.617252 Co\n0.746803 0.164748 0.064779 O\n0.270946 0.794570 0.425413 O\n0.760679 0.917210 0.315326 O\n0.245149 0.530990 0.693603 O\n0.733870 0.680281 0.560530 O\n0.228202 0.290235 0.920784 O\n0.743010 0.411147 0.813775 O\n0.265331 0.051716 0.185003 O\n0.281621 0.333790 0.440513 O\n0.744500 0.960681 0.811041 O\n0.233968 0.071118 0.687260 O\n0.749976 0.704832 0.067519 O\n0.254086 0.838477 0.935669 O\n0.732616 0.459428 0.315617 O\n0.245746 0.585071 0.180481 O\n0.760079 0.202200 0.583136 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152885341864754,
"density_atomic": 0.1106908300828649,
"volume": 289.0935046384989,
"volume_molar": 5.440505555421105,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.74367142,
"energy_per_atom": -6.491989731875,
"energy_above_hull": null,
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"energy_uncorrected": -185.22567142,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.047000Z",
"spacegroup": 1
},
{
"id": "mp-851256",
"created_at": "2022-09-04T14:39:22.812740Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.770625 0.000000 0.000000\n-4.875868 -8.482567 0.000000\n-0.116531 0.008395 -14.129779\nLi V P O\n8 6 16 58\ndirect\n0.913190 0.683312 0.062526 Li\n0.772684 0.095471 0.058199 Li\n0.307977 0.221953 0.060094 Li\n0.669651 0.902713 0.437942 Li\n0.330881 0.091916 0.559103 Li\n0.682856 0.772830 0.939833 Li\n0.232516 0.333873 0.439756 Li\n0.975648 0.946693 0.495345 Li\n0.566754 0.002006 0.249375 V\n0.431059 0.995870 0.753784 V\n0.569704 0.561868 0.744833 V\n0.432559 0.433851 0.248886 V\n0.005049 0.567131 0.257016 V\n0.998176 0.435519 0.747134 V\n0.914070 0.683810 0.843860 P\n0.776885 0.691207 0.338329 P\n0.918188 0.224143 0.341614 P\n0.670310 0.337306 0.131255 P\n0.662815 0.327305 0.629336 P\n0.774371 0.091760 0.838342 P\n0.684296 0.911857 0.657428 P\n0.319949 0.230518 0.842515 P\n0.678806 0.767651 0.156226 P\n0.315262 0.088242 0.344996 P\n0.226565 0.912615 0.163420 P\n0.336316 0.665159 0.372362 P\n0.336274 0.662889 0.868624 P\n0.083009 0.779188 0.659345 P\n0.224767 0.314038 0.661050 P\n0.082869 0.315807 0.156073 P\n0.001796 0.800253 0.576643 O\n0.916356 0.657414 0.334318 O\n0.749102 0.749965 0.066029 O\n0.744414 0.661334 0.835500 O\n0.905757 0.524181 0.820562 O\n0.817584 0.486234 0.176642 O\n0.917480 0.382724 0.330219 O\n0.990362 0.236242 0.069984 O\n0.916562 0.259837 0.833755 O\n0.666653 0.479480 0.675124 O\n0.618706 0.538302 0.332095 O\n0.810714 0.328169 0.674632 O\n0.675937 0.343579 0.025654 O\n0.658207 0.332626 0.524724 O\n0.673292 0.186677 0.169606 O\n0.478724 0.381610 0.820338 O\n0.516797 0.331285 0.170111 O\n0.745269 0.085078 0.338331 O\n0.794809 0.002202 0.748264 O\n0.765840 0.979114 0.566473 O\n0.760601 0.002375 0.927440 O\n0.619993 0.098176 0.820554 O\n0.509820 0.181206 0.668968 O\n0.662643 0.916974 0.157422 O\n0.471695 0.090670 0.330940 O\n0.340335 0.258295 0.333306 O\n0.797202 0.789276 0.241293 O\n0.796736 0.799947 0.418049 O\n0.227438 0.230052 0.573178 O\n0.651510 0.739869 0.670009 O\n0.529364 0.914500 0.672263 O\n0.345158 0.086266 0.831446 O\n0.489044 0.811106 0.334068 O\n0.380757 0.905319 0.180569 O\n0.234071 0.005676 0.078514 O\n0.231664 0.021357 0.436175 O\n0.201361 0.989801 0.258048 O\n0.258768 0.916308 0.663818 O\n0.486042 0.662922 0.829948 O\n0.518210 0.620234 0.178284 O\n0.342588 0.816613 0.821774 O\n0.337556 0.672268 0.973093 O\n0.325192 0.660068 0.477516 O\n0.189155 0.671236 0.324635 O\n0.382072 0.472696 0.674320 O\n0.322347 0.509833 0.332165 O\n0.082949 0.742786 0.163309 O\n0.009013 0.798811 0.757423 O\n0.988370 0.750986 0.936341 O\n0.077894 0.618055 0.669488 O\n0.185888 0.524453 0.820119 O\n0.091524 0.475394 0.179088 O\n0.251515 0.338213 0.157778 O\n0.250422 0.237603 0.933415 O\n0.205030 0.209189 0.753506 O\n0.084935 0.344990 0.664791 O\n0.006248 0.215359 0.425823 O\n0.997710 0.205241 0.247414 O\n",
"nsites": 88,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5306655725481173,
"density_atomic": 0.07514457959286305,
"volume": 1171.0758178006747,
"volume_molar": 8.01407206298611,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -670.14802118,
"energy_per_atom": -7.6153184225,
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"updated_at": "2021-11-28T01:34:44.253000Z",
"spacegroup": 1
},
{
"id": "mp-1233729",
"created_at": "2022-09-04T14:39:13.965121Z",
"structure_string": "Mg1 Zn4 Co6 O16\n1.0\n5.776091 -0.009278 -0.048710\n-2.896036 5.129352 0.112650\n-0.105007 0.166473 9.980468\nMg Zn Co O\n1 4 6 16\ndirect\n0.650324 0.282124 0.971721 Mg\n0.709019 0.397367 0.218716 Zn\n0.305545 0.648920 0.508973 Zn\n0.656224 0.308007 0.451788 Zn\n0.329516 0.644095 0.917364 Zn\n0.688480 0.866366 0.231448 Co\n0.818813 0.141834 0.730616 Co\n0.184194 0.353449 0.230426 Co\n0.824678 0.659789 0.730131 Co\n0.303745 0.145265 0.729206 Co\n0.191593 0.876931 0.220884 Co\n0.849602 0.195138 0.124054 O\n0.667206 0.838606 0.635144 O\n0.135146 0.300417 0.630558 O\n0.882710 0.733090 0.121857 O\n0.368447 0.209809 0.117039 O\n0.118453 0.801162 0.631147 O\n0.521097 0.477262 0.843305 O\n0.018754 0.502849 0.357515 O\n0.479258 0.971890 0.353240 O\n0.502702 0.002792 0.838468 O\n0.033158 0.012406 0.325569 O\n0.959548 0.959517 0.830575 O\n0.343183 0.703038 0.121695 O\n0.960287 0.450425 0.840636 O\n0.504011 0.524381 0.351073 O\n0.660973 0.326410 0.638138 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 5.035461385512261,
"density_atomic": 0.09142680033475904,
"volume": 295.3182207092401,
"volume_molar": 6.586844052236262,
"formula_full": "Mg1 Zn4 Co6 O16",
"formula_reduced": "MgZn4(Co3O8)2",
"formula_anonymous": "AB4C6D16",
"energy": -163.50107567,
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"spacegroup": 1
},
{
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