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{
"id": "mp-1235674",
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"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.796646 -0.002776 -4.609618\n0.047325 4.628639 0.029506\n7.908222 0.109366 4.824120\nLi Cu O F\n1 6 1 11\ndirect\n0.326230 0.767993 0.123451 Li\n0.983572 0.005745 0.976265 Cu\n0.519861 0.437230 0.956176 Cu\n0.344820 0.006967 0.361726 Cu\n0.818714 0.537192 0.347861 Cu\n0.158319 0.499343 0.659267 Cu\n0.664415 0.003460 0.662979 Cu\n0.560141 0.753085 0.275728 O\n0.291072 0.169210 0.059220 F\n0.072162 0.805502 0.263983 F\n0.791146 0.293120 0.070357 F\n0.109498 0.302133 0.419065 F\n0.613759 0.236928 0.436127 F\n0.370221 0.807977 0.589124 F\n0.874776 0.711112 0.581482 F\n0.446189 0.299159 0.744670 F\n0.201474 0.681318 0.930612 F\n0.947494 0.205562 0.747750 F\n0.693637 0.796409 0.903532 F\n",
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{
"id": "mp-1295069",
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"structure_string": "Li6 Co8 Sn2 O16\n1.0\n-1.742624 5.825929 0.004333\n-3.447902 -1.038525 -7.717007\n-5.274854 -1.577498 2.639274\nLi Co Sn O\n6 8 2 16\ndirect\n0.500053 0.500007 0.000057 Li\n0.999928 0.999992 0.500000 Li\n0.250632 0.249710 0.248394 Li\n0.749354 0.750286 0.751592 Li\n0.250788 0.750646 0.750425 Li\n0.749261 0.249358 0.249530 Li\n0.000084 0.999985 0.999985 Co\n0.499927 0.499995 0.500030 Co\n0.250284 0.249894 0.750315 Co\n0.749682 0.750102 0.249702 Co\n0.749621 0.251019 0.749933 Co\n0.250376 0.749001 0.250025 Co\n0.500007 0.999981 0.499977 Co\n0.999995 0.499988 0.000035 Co\n0.999892 0.499994 0.500042 Sn\n0.500145 0.000045 0.999950 Sn\n0.496261 0.755770 0.008135 O\n0.996448 0.256581 0.508177 O\n0.003454 0.743431 0.491806 O\n0.503811 0.244276 0.991863 O\n0.519492 0.247970 0.524921 O\n0.017808 0.750083 0.024658 O\n0.982212 0.249899 0.975307 O\n0.480425 0.751995 0.475114 O\n0.744247 0.001754 0.755744 O\n0.243632 0.501291 0.254141 O\n0.256964 0.000793 0.757409 O\n0.754222 0.500674 0.259203 O\n0.245644 0.499295 0.740833 O\n0.743171 0.999234 0.242600 O\n0.756255 0.498715 0.745942 O\n0.255926 0.998237 0.244156 O\n",
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"formula_full": "Li6 Co8 Sn2 O16",
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"spacegroup": 2
},
{
"id": "mp-4697",
"created_at": "2022-09-04T14:40:35.466322Z",
"structure_string": "Zn2 Cr4 Se8\n1.0\n0.000000 5.302237 5.302237\n5.302237 0.000000 5.302237\n5.302237 5.302237 0.000000\nZn Cr Se\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.364499 0.906503 0.364499 Se\n0.885501 0.885501 0.343497 Se\n0.343497 0.885501 0.885501 Se\n0.885501 0.885501 0.885501 Se\n0.906503 0.364499 0.364499 Se\n0.364499 0.364499 0.364499 Se\n0.364499 0.364499 0.906503 Se\n0.885501 0.343497 0.885501 Se\n",
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"volume": 298.13118313496284,
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"formula_full": "Zn2 Cr4 Se8",
"formula_reduced": "Zn(CrSe2)2",
"formula_anonymous": "AB2C4",
"energy": -81.20822262,
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{
"id": "mp-567416",
"created_at": "2022-09-04T14:40:35.474067Z",
"structure_string": "Ho3 Mn3 Ga2 Si1\n1.0\n3.531241 -6.116288 0.000000\n3.531241 6.116288 0.000000\n0.000000 0.000000 3.926448\nHo Mn Ga Si\n3 3 2 1\ndirect\n0.407301 0.407301 0.500000 Ho\n0.000000 0.592699 0.500000 Ho\n0.592699 0.000000 0.500000 Ho\n0.000000 0.220240 0.000000 Mn\n0.779760 0.779760 0.000000 Mn\n0.220240 0.000000 0.000000 Mn\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
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"elements": [
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"formula_full": "Ho3 Mn3 Ga2 Si1",
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"updated_at": "2021-11-28T01:35:06.525000Z",
"spacegroup": 189
},
{
"id": "mp-23204",
"created_at": "2022-09-04T14:40:35.476343Z",
"structure_string": "Fe2 Cl6\n1.0\n6.635793 -2.965941 0.000000\n6.635793 2.965941 0.000000\n5.310133 0.000000 4.963169\nFe Cl\n2 6\ndirect\n0.333321 0.333321 0.333321 Fe\n0.666679 0.666679 0.666679 Fe\n0.693192 0.440334 0.066666 Cl\n0.440334 0.066666 0.693192 Cl\n0.933334 0.306808 0.559666 Cl\n0.559666 0.933334 0.306808 Cl\n0.306808 0.559666 0.933334 Cl\n0.066666 0.693192 0.440334 Cl\n",
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"elements": [
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"density_atomic": 0.0409492158982909,
"volume": 195.36393614642807,
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"formula_full": "Fe2 Cl6",
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{
"id": "mp-887525",
"created_at": "2022-09-04T14:40:35.734501Z",
"structure_string": "Na16 Bi10 O28\n1.0\n11.557006 0.000000 0.000000\n-1.712346 9.000460 0.000000\n-2.427098 -4.029294 7.918255\nNa Bi O\n16 10 28\ndirect\n0.678920 0.017463 0.449906 Na\n0.000000 0.000000 0.000000 Na\n0.674076 0.189351 0.194116 Na\n0.376597 0.171147 0.306653 Na\n0.014667 0.106424 0.380507 Na\n0.409683 0.279681 0.697579 Na\n0.466743 0.376424 0.112121 Na\n0.146694 0.430076 0.569851 Na\n0.500000 0.500000 0.500000 Na\n0.853306 0.569924 0.430149 Na\n0.533257 0.623576 0.887879 Na\n0.590317 0.720319 0.302421 Na\n0.985333 0.893576 0.619493 Na\n0.623403 0.828853 0.693347 Na\n0.325924 0.810649 0.805884 Na\n0.321080 0.982537 0.550094 Na\n0.710700 0.139715 0.849412 Bi\n0.081021 0.202294 0.773085 Bi\n0.768072 0.341613 0.603228 Bi\n0.111008 0.319118 0.189658 Bi\n0.809725 0.467721 0.037307 Bi\n0.190275 0.532279 0.962693 Bi\n0.888992 0.680882 0.810342 Bi\n0.231928 0.658387 0.396772 Bi\n0.918979 0.797706 0.226915 Bi\n0.289300 0.860285 0.150588 Bi\n0.526180 0.975111 0.798205 O\n0.846878 0.046105 0.747179 O\n0.577530 0.168210 0.615907 O\n0.913909 0.230597 0.536893 O\n0.179368 0.097725 0.654161 O\n0.883732 0.152627 0.106505 O\n0.621859 0.278944 0.964337 O\n0.941395 0.321365 0.928560 O\n0.626668 0.351735 0.367696 O\n0.204223 0.211265 0.055396 O\n0.247331 0.300480 0.417690 O\n0.994886 0.557168 0.710309 O\n0.692077 0.508466 0.779722 O\n0.287764 0.406452 0.841261 O\n0.712236 0.593548 0.158739 O\n0.307923 0.491534 0.220278 O\n0.005114 0.442832 0.289691 O\n0.752669 0.699520 0.582310 O\n0.795777 0.788735 0.944604 O\n0.373332 0.648265 0.632304 O\n0.058605 0.678635 0.071440 O\n0.378141 0.721056 0.035663 O\n0.116268 0.847373 0.893495 O\n0.820632 0.902275 0.345839 O\n0.086091 0.769403 0.463107 O\n0.422470 0.831790 0.384093 O\n0.153122 0.953895 0.252821 O\n0.473820 0.024889 0.201795 O\n",
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"formula_full": "Na16 Bi10 O28",
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{
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"structure_string": "Te7 As6\n1.0\n-7.019378 -12.157919 0.000000\n-6.250076 11.713762 0.000000\n0.000000 0.000000 -104.178726\nTe As\n7 6\ndirect\n-0.000000 -0.000000 0.000000 Te\n-0.000000 -0.000000 0.790310 Te\n-0.000000 -0.000000 0.209690 Te\n0.777969 0.768457 0.000000 Te\n0.222031 0.231543 -0.000000 Te\n0.009512 0.231543 0.000000 Te\n0.990488 0.768457 -0.000000 Te\n-0.000000 -0.000000 0.599549 As\n-0.000000 -0.000000 0.400451 As\n0.576331 0.588672 0.000000 As\n0.423669 0.411328 -0.000000 As\n0.987659 0.411328 0.000000 As\n0.012341 0.588672 -0.000000 As\n",
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{
"id": "mp-1218138",
"created_at": "2022-09-04T14:40:35.187839Z",
"structure_string": "Ta8 Ni1 C4 S8\n1.0\n8.770052 -3.291460 0.000000\n8.770052 3.291460 0.000000\n7.534744 0.000000 5.565532\nTa Ni C S\n8 1 4 8\ndirect\n0.880665 0.377955 0.377955 Ta\n0.878439 0.878439 0.878439 Ta\n0.377955 0.880665 0.377955 Ta\n0.377955 0.377955 0.880665 Ta\n0.119335 0.622045 0.622045 Ta\n0.121561 0.121561 0.121561 Ta\n0.622045 0.119335 0.622045 Ta\n0.622045 0.622045 0.119335 Ta\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 C\n0.722340 0.224257 0.224257 S\n0.724697 0.724697 0.724697 S\n0.224257 0.722340 0.224257 S\n0.224257 0.224257 0.722340 S\n0.277660 0.775743 0.775743 S\n0.275303 0.275303 0.275303 S\n0.775743 0.277660 0.775743 S\n0.775743 0.775743 0.277660 S\n",
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{
"id": "mp-756217",
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"structure_string": "Li4 Co2 B2 O8\n1.0\n3.497801 3.609195 0.000001\n-3.497801 3.609196 -0.000001\n0.000002 0.000000 6.034973\nLi Co B O\n4 2 2 8\ndirect\n0.326682 0.673317 0.500000 Li\n0.673317 0.326682 0.000000 Li\n0.192817 0.192817 0.750000 Li\n0.807182 0.807182 0.250000 Li\n0.817659 0.817659 0.750000 Co\n0.182331 0.182331 0.250000 Co\n0.314926 0.685072 0.999997 B\n0.685072 0.314926 0.500003 B\n0.205620 0.811550 0.205565 O\n0.188454 0.794381 0.794431 O\n0.794380 0.188454 0.705569 O\n0.811550 0.205620 0.294435 O\n0.277992 0.390719 0.010503 O\n0.609285 0.722015 0.989503 O\n0.390719 0.277991 0.489497 O\n0.722015 0.609285 0.510497 O\n",
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{
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},
{
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"structure_string": "Ni3 Bi10 O20\n1.0\n5.007737 7.157627 0.000000\n-5.007737 7.157627 0.000000\n0.000000 7.011938 7.166842\nNi Bi O\n3 10 20\ndirect\n0.000416 0.999584 0.000000 Ni\n0.763948 0.809096 0.884871 Ni\n0.190904 0.236052 0.115129 Ni\n0.141131 0.489017 0.711159 Bi\n0.706060 0.330651 0.158533 Bi\n0.510983 0.858869 0.288841 Bi\n0.178317 0.155530 0.501251 Bi\n0.303102 0.663303 0.191716 Bi\n0.669349 0.293940 0.841467 Bi\n0.844470 0.821683 0.498749 Bi\n0.488265 0.140304 0.680642 Bi\n0.336697 0.696898 0.808284 Bi\n0.859696 0.511735 0.319358 Bi\n0.354345 0.369472 0.381852 O\n0.243323 0.746960 0.634561 O\n0.387958 0.001107 0.612048 O\n0.008606 0.373785 0.015956 O\n0.635044 0.613347 0.137616 O\n0.253040 0.756677 0.365439 O\n0.777421 0.009237 0.207434 O\n0.878666 0.632441 0.757102 O\n0.367559 0.121334 0.242898 O\n0.626215 0.991394 0.984044 O\n0.990763 0.222579 0.792566 O\n0.622904 0.878160 0.759932 O\n0.121840 0.377096 0.240068 O\n0.213797 0.993538 0.003984 O\n0.767550 0.264905 0.610853 O\n0.386653 0.364956 0.862384 O\n0.735095 0.232450 0.389147 O\n0.630528 0.645655 0.618148 O\n0.006462 0.786203 0.996016 O\n0.998893 0.612042 0.387952 O\n",
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"elements": [
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],
"chemical_system": "Bi-Ni-O",
"density": 8.357718782720852,
"density_atomic": 0.06423112656771403,
"volume": 513.769596820174,
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"formula_full": "Ni3 Bi10 O20",
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"updated_at": "2021-11-28T01:35:04.062000Z",
"spacegroup": 5
},
{
"id": "mp-1227478",
"created_at": "2022-09-04T14:40:36.075515Z",
"structure_string": "Ca4 Al4 Si2 O16\n1.0\n-4.477792 4.477792 4.414567\n4.477792 -4.477792 4.414567\n4.477792 4.477792 -4.414567\nCa Al Si O\n4 4 2 16\ndirect\n0.695007 0.695007 0.695327 Ca\n0.999680 0.999680 0.304673 Ca\n0.304993 0.000320 0.000000 Ca\n0.000320 0.304993 0.000000 Ca\n0.752033 0.500000 0.252033 Al\n0.500000 0.247967 0.747967 Al\n0.500000 0.752033 0.252033 Al\n0.247967 0.500000 0.747967 Al\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.202684 0.202684 0.195297 O\n0.007387 0.007387 0.804703 O\n0.797316 0.992613 0.000000 O\n0.992613 0.797316 0.000000 O\n0.429136 0.429136 0.706293 O\n0.431061 0.724109 0.445366 O\n0.724109 0.431061 0.445366 O\n0.722843 0.722843 0.293707 O\n0.278743 0.985694 0.554634 O\n0.985694 0.278743 0.554634 O\n0.570864 0.277157 0.000000 O\n0.568939 0.014306 0.293048 O\n0.275891 0.721257 0.706952 O\n0.277157 0.570864 0.000000 O\n0.721257 0.275891 0.706952 O\n0.014305 0.568939 0.293048 O\n",
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],
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"formula_full": "Ca4 Al4 Si2 O16",
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]
}