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{
"id": "mp-1263932",
"created_at": "2022-09-04T14:48:25.697663Z",
"structure_string": "Ti2 Zn2 Si4 O12\n1.0\n4.591295 5.018985 0.000000\n-4.591295 5.018985 0.000000\n0.000000 1.683151 5.019491\nTi Zn Si O\n2 2 4 12\ndirect\n0.917622 0.082378 0.750000 Ti\n0.082378 0.917622 0.250000 Ti\n0.741476 0.258524 0.250000 Zn\n0.258524 0.741476 0.750000 Zn\n0.392005 0.212025 0.733948 Si\n0.787975 0.607995 0.766052 Si\n0.212025 0.392005 0.233948 Si\n0.607995 0.787975 0.266052 Si\n0.375135 0.327587 0.979159 O\n0.672413 0.624865 0.520841 O\n0.624865 0.672413 0.020841 O\n0.327587 0.375135 0.479159 O\n0.626042 0.140367 0.632001 O\n0.859633 0.373958 0.867999 O\n0.373958 0.859633 0.367999 O\n0.140367 0.626042 0.132001 O\n0.031574 0.224351 0.343344 O\n0.775649 0.968426 0.156656 O\n0.224351 0.031574 0.843344 O\n0.968426 0.775649 0.656656 O\n",
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{
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"nsites": 20,
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"elements": [
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"formula_full": "Mg8 Si12",
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},
{
"id": "mp-865442",
"created_at": "2022-09-04T14:48:26.734707Z",
"structure_string": "Ti1 Al1 Os2\n1.0\n0.000000 3.061388 3.061388\n3.061388 0.000000 3.061388\n3.061388 3.061388 0.000000\nTi Al Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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"elements": [
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"chemical_system": "Al-Os-Ti",
"density": 13.175580843962887,
"density_atomic": 0.06970675551879416,
"volume": 57.38324743749593,
"volume_molar": 8.639249833362745,
"formula_full": "Ti1 Al1 Os2",
"formula_reduced": "TiAlOs2",
"formula_anonymous": "ABC2",
"energy": -36.43119786,
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"spacegroup": 225
},
{
"id": "mp-645655",
"created_at": "2022-09-04T14:48:25.642774Z",
"structure_string": "Te4 Mo12 Se28 I24\n1.0\n13.273211 0.000000 0.000000\n0.000000 11.227007 0.000000\n0.000000 7.194676 17.103137\nTe Mo Se I\n4 12 28 24\ndirect\n0.269045 0.449044 0.336261 Te\n0.769045 0.550956 0.163739 Te\n0.230955 0.449044 0.836261 Te\n0.730955 0.550956 0.663739 Te\n0.861393 0.069728 0.268790 Mo\n0.720330 0.294606 0.773944 Mo\n0.361393 0.930272 0.231210 Mo\n0.847237 0.096915 0.776103 Mo\n0.638607 0.069728 0.768790 Mo\n0.652763 0.096915 0.276103 Mo\n0.779670 0.294606 0.273944 Mo\n0.347237 0.903085 0.723897 Mo\n0.138607 0.930272 0.731210 Mo\n0.220330 0.705394 0.726056 Mo\n0.279670 0.705394 0.226056 Mo\n0.152763 0.903085 0.223897 Mo\n0.528592 0.275788 0.747357 Se\n0.758872 0.227948 0.160619 Se\n0.265414 0.097663 0.748268 Se\n0.971408 0.275788 0.247357 Se\n0.592764 0.154861 0.874818 Se\n0.748653 0.910969 0.876755 Se\n0.907236 0.154861 0.374818 Se\n0.258872 0.772052 0.339381 Se\n0.751347 0.910969 0.376755 Se\n0.417265 0.677292 0.734680 Se\n0.655084 0.184081 0.385998 Se\n0.844916 0.184081 0.885998 Se\n0.251347 0.089031 0.123245 Se\n0.234586 0.097663 0.248268 Se\n0.241128 0.772052 0.839381 Se\n0.248653 0.089031 0.623245 Se\n0.765414 0.902337 0.751732 Se\n0.471408 0.724212 0.252643 Se\n0.741128 0.227948 0.660619 Se\n0.155084 0.815919 0.114002 Se\n0.407236 0.845139 0.125182 Se\n0.082735 0.677292 0.234680 Se\n0.917265 0.322708 0.765320 Se\n0.582735 0.322708 0.265320 Se\n0.028592 0.724212 0.752643 Se\n0.344916 0.815919 0.614002 Se\n0.734586 0.902337 0.251732 Se\n0.092764 0.845139 0.625182 Se\n0.475544 0.950540 0.357996 I\n0.574007 0.585025 0.557186 I\n0.514437 0.121065 0.153865 I\n0.975544 0.049460 0.142004 I\n0.425993 0.414975 0.442814 I\n0.607750 0.558508 0.061091 I\n0.892250 0.558508 0.561091 I\n0.717369 0.985642 0.022051 I\n0.814084 0.490977 0.337102 I\n0.314084 0.509023 0.162898 I\n0.014437 0.878935 0.346135 I\n0.107750 0.441492 0.438909 I\n0.185916 0.509023 0.662898 I\n0.024456 0.950540 0.857996 I\n0.524456 0.049460 0.642004 I\n0.217369 0.014358 0.477949 I\n0.782631 0.985642 0.522051 I\n0.485563 0.878935 0.846135 I\n0.925993 0.585025 0.057186 I\n0.985563 0.121065 0.653865 I\n0.074007 0.414975 0.942814 I\n0.392250 0.441492 0.938909 I\n0.685916 0.490977 0.837102 I\n0.282631 0.014358 0.977949 I\n",
"nsites": 68,
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"elements": [
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"Mo",
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"I"
],
"chemical_system": "I-Mo-Se-Te",
"density": 4.507447403489668,
"density_atomic": 0.026680449767495045,
"volume": 2548.68267186578,
"volume_molar": 22.571361474336204,
"formula_full": "Te4 Mo12 Se28 I24",
"formula_reduced": "TeMo3Se7I6",
"formula_anonymous": "AB3C6D7",
"energy": -325.96083621,
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"updated_at": "2021-11-28T01:39:04.523000Z",
"spacegroup": 14
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{
"id": "mp-1179245",
"created_at": "2022-09-04T14:48:25.703492Z",
"structure_string": "V6 H12 O20\n1.0\n6.109909 0.000000 0.000000\n1.271056 8.815768 0.000000\n0.608703 0.127858 9.050747\nV H O\n6 12 20\ndirect\n0.734168 0.495436 0.497405 V\n0.729070 0.992881 0.003140 V\n0.749850 0.364729 0.875790 V\n0.760154 0.630424 0.135748 V\n0.684007 0.130216 0.371005 V\n0.709938 0.855689 0.645724 V\n0.345819 0.654815 0.447241 H\n0.340671 0.127906 0.062758 H\n0.291010 0.328709 0.083491 H\n0.288011 0.224022 0.234133 H\n0.120879 0.722807 0.894123 H\n0.308387 0.586425 0.845639 H\n0.337387 0.788470 0.732241 H\n0.198868 0.096281 0.698031 H\n0.269903 0.181963 0.551270 H\n0.999737 0.297465 0.661870 H\n0.285409 0.849374 0.412204 H\n0.332051 0.731565 0.272437 H\n0.457240 0.540612 0.508588 O\n0.448392 0.020284 0.004428 O\n0.854589 0.382396 0.680804 O\n0.841652 0.573949 0.312484 O\n0.771787 0.070328 0.194831 O\n0.813556 0.903623 0.806821 O\n0.784623 0.295781 0.410755 O\n0.813549 0.674299 0.596879 O\n0.864058 0.796595 0.075460 O\n0.828035 0.177186 0.922923 O\n0.477823 0.409299 0.891273 O\n0.484514 0.663051 0.141928 O\n0.403342 0.156138 0.385348 O\n0.419355 0.869087 0.667172 O\n0.862194 0.485479 0.998322 O\n0.783218 0.983626 0.502586 O\n0.240332 0.237556 0.129135 O\n0.222475 0.682398 0.812135 O\n0.197468 0.197213 0.653294 O\n0.256970 0.751349 0.377099 O\n",
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"formula_full": "V6 H12 O20",
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{
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"structure_string": "Ni3 Pb2 S2\n1.0\n4.881555 -2.837631 0.000000\n4.881555 2.837631 0.000000\n3.232050 0.000000 4.629858\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.728857 0.728857 0.728857 S\n0.271143 0.271143 0.271143 S\n",
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{
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"structure_string": "Ca4 Fe4 O10\n1.0\n6.031222 0.000000 0.000000\n-1.487720 6.334791 0.000000\n-0.780986 -2.390936 6.026765\nCa Fe O\n4 4 10\ndirect\n0.715977 0.890793 0.982463 Ca\n0.241701 0.488335 0.617594 Ca\n0.758299 0.511665 0.382406 Ca\n0.284023 0.109207 0.017537 Ca\n0.661992 0.202348 0.654644 Fe\n0.000000 0.000000 0.500000 Fe\n0.338008 0.797652 0.345356 Fe\n0.000000 0.500000 0.000000 Fe\n0.343113 0.752095 0.021912 O\n0.781792 0.532048 0.751144 O\n0.844537 0.188289 0.392779 O\n0.641200 0.855060 0.550173 O\n0.057937 0.234425 0.798093 O\n0.942063 0.765575 0.201907 O\n0.358800 0.144940 0.449827 O\n0.155463 0.811711 0.607221 O\n0.218208 0.467952 0.248856 O\n0.656887 0.247905 0.978088 O\n",
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{
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{
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"structure_string": "Lu1 Re1 Tc2\n1.0\n0.000000 3.197655 3.197655\n3.197655 0.000000 3.197655\n3.197655 3.197655 0.000000\nLu Re Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Re\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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{
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"structure_string": "Li2 Ho2 S4 O16\n1.0\n7.557158 0.000000 0.000000\n0.000000 7.557158 0.000000\n0.000000 0.000000 5.864853\nLi Ho S O\n2 2 4 16\ndirect\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.250000 Ho\n0.500000 0.000000 0.750000 Ho\n0.777113 0.722887 0.750000 S\n0.222887 0.277113 0.750000 S\n0.722887 0.222887 0.250000 S\n0.277113 0.777113 0.250000 S\n0.912774 0.683149 0.566428 O\n0.087226 0.316851 0.566428 O\n0.587226 0.183149 0.066428 O\n0.412774 0.816851 0.066428 O\n0.683149 0.087226 0.433572 O\n0.316851 0.912774 0.433572 O\n0.816851 0.587226 0.933572 O\n0.183149 0.412774 0.933572 O\n0.596428 0.708588 0.655099 O\n0.403572 0.291412 0.655099 O\n0.903572 0.208588 0.155099 O\n0.096428 0.791412 0.155099 O\n0.291412 0.596428 0.344901 O\n0.708588 0.403572 0.344901 O\n0.208588 0.096428 0.844901 O\n0.791412 0.903572 0.844901 O\n",
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},
{
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"structure_string": "Li4 Mn2 Nb2 O8\n1.0\n-2.954600 3.144127 4.489008\n2.954600 -3.144127 4.489008\n2.954600 3.144127 -4.489008\nLi Mn Nb O\n4 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.753110 0.749810 0.003300 O\n0.724336 0.225950 0.001613 O\n0.246511 0.749810 0.496700 O\n0.724336 0.722723 0.498386 O\n0.275664 0.277277 0.501613 O\n0.753489 0.250190 0.503300 O\n0.275664 0.774050 0.998386 O\n0.246890 0.250190 0.996700 O\n",
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"formula_full": "Li4 Mn2 Nb2 O8",
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{
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"structure_string": "Al10 Cu6 O21\n1.0\n2.924960 5.244430 0.000000\n-2.924960 5.244430 0.000000\n0.000000 1.248332 14.299122\nAl Cu O\n10 6 21\ndirect\n0.040577 0.040577 0.614436 Al\n0.330137 0.330137 0.289109 Al\n0.339977 0.825475 0.798862 Al\n0.653083 0.158072 0.466796 Al\n0.998918 0.497132 0.117319 Al\n0.829183 0.829183 0.801356 Al\n0.495988 0.495988 0.108440 Al\n0.825475 0.339977 0.798862 Al\n0.158072 0.653083 0.466796 Al\n0.497132 0.998918 0.117319 Al\n0.320137 0.320137 0.944371 Cu\n0.636818 0.636818 0.502293 Cu\n0.098161 0.098161 0.323852 Cu\n0.984808 0.984808 0.989727 Cu\n0.341285 0.341285 0.677944 Cu\n0.636881 0.636881 0.315351 Cu\n0.003726 0.003726 0.747952 O\n0.338275 0.338275 0.413732 O\n0.665490 0.665490 0.091698 O\n0.820402 0.300651 0.919634 O\n0.209376 0.708337 0.580220 O\n0.457454 0.004647 0.244915 O\n0.505597 0.991657 0.763271 O\n0.804622 0.318421 0.402541 O\n0.160826 0.664565 0.081011 O\n0.502121 0.502121 0.757894 O\n0.820427 0.820427 0.444859 O\n0.191204 0.191204 0.064892 O\n0.991657 0.505597 0.763271 O\n0.318421 0.804622 0.402541 O\n0.664565 0.160827 0.081011 O\n0.300651 0.820402 0.919634 O\n0.708337 0.209376 0.580220 O\n0.004647 0.457454 0.244915 O\n0.832987 0.832987 0.922153 O\n0.206494 0.206494 0.595922 O\n0.479841 0.479841 0.231765 O\n",
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"elements": [
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],
"chemical_system": "Al-Cu-O",
"density": 3.7363136295424786,
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"volume": 438.6898554246398,
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"formula_full": "Al10 Cu6 O21",
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"updated_at": "2021-11-28T01:39:36.107000Z",
"spacegroup": 8
}
]
}