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{
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"results": [
{
"id": "mp-1282801",
"created_at": "2022-09-04T14:40:09.564213Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n-2.897601 4.934133 -0.021695\n-0.045363 -3.336562 4.880199\n8.892071 5.046810 -0.050526\nLi Mn Co O\n6 2 6 16\ndirect\n0.749147 0.497827 0.243095 Li\n0.252006 0.503327 0.755905 Li\n0.999344 0.500035 0.001498 Li\n0.499907 0.499275 0.498196 Li\n0.001064 0.497950 0.497759 Li\n0.499892 0.503585 0.002434 Li\n0.994782 0.996942 0.999743 Mn\n0.503729 0.002259 0.500616 Mn\n0.496499 0.999025 0.999748 Co\n0.748629 0.997590 0.750755 Co\n0.254644 0.000770 0.754514 Co\n0.002890 0.000531 0.500125 Co\n0.252965 0.001077 0.248156 Co\n0.747139 0.000320 0.247896 Co\n0.885445 0.770900 0.120092 O\n0.393579 0.779508 0.620843 O\n0.105712 0.220090 0.878451 O\n0.614295 0.228858 0.381308 O\n0.104481 0.208507 0.380499 O\n0.596213 0.209862 0.876402 O\n0.908442 0.797222 0.620822 O\n0.392580 0.786097 0.121310 O\n0.138257 0.785210 0.389998 O\n0.632504 0.780974 0.890016 O\n0.647040 0.785124 0.390293 O\n0.135030 0.779860 0.886258 O\n0.358483 0.216690 0.610960 O\n0.855742 0.216922 0.112240 O\n0.869490 0.217274 0.608147 O\n0.360070 0.216389 0.111920 O\n",
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"elements": [
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"O"
],
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"volume": 284.34486144816975,
"volume_molar": 5.707882600078586,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -202.24041202,
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"updated_at": "2021-11-28T01:34:55.372000Z",
"spacegroup": 5
},
{
"id": "mp-1043991",
"created_at": "2022-09-04T14:40:09.576245Z",
"structure_string": "La2 Mg2 Ta2 Fe2 O12\n1.0\n-0.000129 5.454329 -0.013552\n0.001872 -0.019602 8.032772\n5.618781 -0.000227 0.001288\nLa Mg Ta Fe O\n2 2 2 2 12\ndirect\n0.992172 0.249856 0.048941 La\n0.492056 0.749772 0.451329 La\n0.525924 0.256952 0.553772 Mg\n0.025825 0.757136 0.946453 Mg\n0.002659 0.498091 0.509707 Ta\n0.502791 0.998140 0.990264 Ta\n0.499005 0.499114 0.004387 Fe\n0.998821 0.998916 0.495525 Fe\n0.647293 0.769331 0.035182 O\n0.146751 0.269165 0.465187 O\n0.194604 0.938625 0.183640 O\n0.694331 0.438818 0.316282 O\n0.164216 0.570877 0.203461 O\n0.664397 0.070976 0.296356 O\n0.902051 0.734346 0.566619 O\n0.401694 0.234172 0.932938 O\n0.281851 0.557242 0.716314 O\n0.782030 0.057700 0.783732 O\n0.290952 0.925292 0.724810 O\n0.790573 0.425484 0.775100 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-Ta",
"density": 6.691359007708056,
"density_atomic": 0.08124259303364038,
"volume": 246.17628823982187,
"volume_molar": 7.4125412977727,
"formula_full": "La2 Mg2 Ta2 Fe2 O12",
"formula_reduced": "LaMgTaFeO6",
"formula_anonymous": "ABCDE6",
"energy": -174.17942212,
"energy_per_atom": -8.708971106,
"energy_above_hull": null,
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"band_gap": 2.8630000000000004,
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"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.436000Z",
"spacegroup": 7
},
{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 0.154380 0.130017 H\n0.248386 0.247256 0.915497 H\n0.748386 0.752744 0.584503 H\n0.751614 0.752744 0.084503 H\n0.251614 0.247256 0.415497 H\n0.166651 0.992770 0.012580 H\n0.666651 0.007230 0.487420 H\n0.833349 0.007230 0.987420 H\n0.333349 0.992770 0.512580 H\n0.226966 0.890340 0.944876 H\n0.726966 0.109660 0.555124 H\n0.773034 0.109660 0.055124 H\n0.273034 0.890340 0.444876 H\n0.114880 0.890626 0.937791 H\n0.614880 0.109374 0.562209 H\n0.885120 0.109374 0.062209 H\n0.385120 0.890626 0.437791 H\n0.018550 0.096263 0.839067 H\n0.518550 0.903737 0.660933 H\n0.981450 0.903737 0.160933 H\n0.481450 0.096263 0.339067 H\n0.047313 0.280822 0.770366 H\n0.547313 0.719178 0.729634 H\n0.952687 0.719178 0.229634 H\n0.452687 0.280822 0.270366 H\n0.056200 0.218333 0.908724 H\n0.556200 0.781667 0.591276 H\n0.943800 0.781667 0.091276 H\n0.443800 0.218333 0.408724 H\n0.455468 0.193306 0.666725 H\n0.955468 0.806694 0.833275 H\n0.544532 0.806694 0.333275 H\n0.044532 0.193306 0.166725 H\n0.393054 0.356554 0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
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"elements": [
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"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
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"energy": -836.37869655,
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"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
},
{
"id": "mp-754967",
"created_at": "2022-09-04T14:40:09.612824Z",
"structure_string": "Ba4 Te4 O16\n1.0\n5.148304 0.000000 0.000000\n0.000000 6.010591 0.000000\n0.000000 0.000000 13.837266\nBa Te O\n4 4 16\ndirect\n0.250000 0.000000 0.164613 Ba\n0.750000 0.000000 0.835387 Ba\n0.250000 0.500000 0.664613 Ba\n0.750000 0.500000 0.335387 Ba\n0.250000 0.000000 0.433218 Te\n0.750000 0.000000 0.566782 Te\n0.750000 0.500000 0.066782 Te\n0.250000 0.500000 0.933218 Te\n0.352073 0.209124 0.339762 O\n0.852073 0.209124 0.660238 O\n0.928068 0.176154 0.459594 O\n0.428068 0.176154 0.540406 O\n0.428068 0.323846 0.040406 O\n0.928068 0.323846 0.959594 O\n0.852073 0.290876 0.160238 O\n0.352073 0.290876 0.839762 O\n0.647927 0.709124 0.160238 O\n0.147927 0.709124 0.839762 O\n0.071932 0.676154 0.040406 O\n0.571932 0.676154 0.959594 O\n0.571932 0.823846 0.459594 O\n0.071932 0.823846 0.540406 O\n0.147927 0.790876 0.339762 O\n0.647927 0.790876 0.660238 O\n",
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"volume": 428.18519782522367,
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"formula_full": "Ba4 Te4 O16",
"formula_reduced": "BaTeO4",
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"spacegroup": 60
},
{
"id": "mp-1519736",
"created_at": "2022-09-04T14:40:09.621251Z",
"structure_string": "Sr1 Ca1 Y1 Nb1 O6\n1.0\n-0.000000 -4.203657 -4.203657\n4.203657 -0.000000 -4.203657\n4.203657 -4.203657 -0.000000\nSr Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Nb\n0.762109 0.237891 0.237891 O\n0.237891 0.762109 0.762109 O\n0.762109 0.237891 0.762109 O\n0.237891 0.762109 0.237891 O\n0.762109 0.762109 0.237891 O\n0.237891 0.237891 0.762109 O\n",
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"density": 4.532473193958873,
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"volume": 148.56339399376964,
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"formula_full": "Sr1 Ca1 Y1 Nb1 O6",
"formula_reduced": "SrCaYNbO6",
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"energy": -83.2211414,
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"updated_at": "2021-11-28T01:34:53.841000Z",
"spacegroup": 216
},
{
"id": "mp-556776",
"created_at": "2022-09-04T14:40:09.630107Z",
"structure_string": "Sr4 P8 O24\n1.0\n11.069831 0.000000 0.000000\n0.000000 4.558750 0.000000\n0.000000 0.282656 10.513655\nSr P O\n4 8 24\ndirect\n0.807383 0.031678 0.985349 Sr\n0.192617 0.968322 0.014651 Sr\n0.692617 0.031678 0.485349 Sr\n0.307383 0.968322 0.514651 Sr\n0.349364 0.436553 0.793360 P\n0.650636 0.563447 0.206640 P\n0.986711 0.930892 0.283551 P\n0.013289 0.069108 0.716449 P\n0.849364 0.563447 0.706640 P\n0.486711 0.069108 0.216449 P\n0.513289 0.930892 0.783551 P\n0.150636 0.436553 0.293360 P\n0.890703 0.896798 0.669236 O\n0.484618 0.041954 0.359891 O\n0.515382 0.958046 0.640109 O\n0.249442 0.500637 0.386554 O\n0.015382 0.041954 0.859891 O\n0.378898 0.983832 0.142545 O\n0.749442 0.499363 0.113446 O\n0.027541 0.607280 0.331029 O\n0.109297 0.103202 0.330764 O\n0.750558 0.499363 0.613446 O\n0.327757 0.469023 0.652682 O\n0.984618 0.958046 0.140109 O\n0.827757 0.530977 0.847318 O\n0.621102 0.016168 0.857455 O\n0.609297 0.896798 0.169236 O\n0.472459 0.607280 0.831029 O\n0.878898 0.016168 0.357455 O\n0.672243 0.530977 0.347318 O\n0.390703 0.103202 0.830764 O\n0.972459 0.392720 0.668971 O\n0.250558 0.500637 0.886554 O\n0.527541 0.392720 0.168971 O\n0.121102 0.983832 0.642545 O\n0.172243 0.469023 0.152682 O\n",
"nsites": 36,
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],
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"density": 3.0742074069432053,
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"volume": 530.5673107528579,
"volume_molar": 8.875419522245478,
"formula_full": "Sr4 P8 O24",
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"formula_anonymous": "AB2C6",
"energy": -276.49493489,
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"updated_at": "2021-11-28T01:34:50.295000Z",
"spacegroup": 14
},
{
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{
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{
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