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{
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{
"id": "mp-1418945",
"created_at": "2022-09-04T14:39:59.170515Z",
"structure_string": "Ti2 Zn1 N2\n1.0\n3.139003 0.000000 0.000000\n0.000000 3.139003 0.000000\n0.000000 0.000000 7.631195\nTi Zn N\n2 1 2\ndirect\n0.000000 0.000000 0.689235 Ti\n0.000000 0.000000 0.310765 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.170688 N\n0.500000 0.000000 0.829312 N\n",
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{
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"structure_string": "La1 Zn4 Ni1\n1.0\n2.654014 -4.596887 0.000000\n2.654014 4.596887 0.000000\n0.000000 0.000000 4.286126\nLa Zn Ni\n1 4 1\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Zn\n0.007411 0.503706 0.500000 Zn\n0.496294 0.503706 0.500000 Zn\n0.496294 0.992589 0.500000 Zn\n0.333333 0.666667 0.000000 Ni\n",
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"updated_at": "2021-11-28T01:34:40.625000Z",
"spacegroup": 187
},
{
"id": "mp-1173904",
"created_at": "2022-09-04T14:39:58.471613Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.971325 0.000000 0.000000\n-1.485662 2.563660 0.221865\n0.000000 0.034999 19.492309\nLi Mn Co O\n4 2 2 8\ndirect\n0.876143 0.752285 0.371572 Li\n0.125000 0.250000 0.625000 Li\n0.373857 0.747715 0.878428 Li\n0.625000 0.250000 0.125000 Li\n0.500160 0.000319 0.499521 Mn\n0.749840 0.499681 0.750479 Mn\n0.999845 0.999691 0.000464 Co\n0.250155 0.500309 0.249536 Co\n0.814151 0.628301 0.557548 O\n0.064099 0.128197 0.807704 O\n0.314837 0.629674 0.055489 O\n0.564866 0.129733 0.305401 O\n0.935163 0.870326 0.194511 O\n0.185901 0.371803 0.442296 O\n0.435849 0.871699 0.692452 O\n0.685134 0.370267 0.944599 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.289532735540778,
"density_atomic": 0.10777390049287487,
"volume": 148.45894902966594,
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"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.6732758,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.423000Z",
"spacegroup": 166
},
{
"id": "mp-13123",
"created_at": "2022-09-04T14:39:58.453664Z",
"structure_string": "La1 Ge3 Rh1\n1.0\n-2.230222 2.230222 5.100245\n2.230222 -2.230222 5.100245\n2.230222 2.230222 -5.100245\nLa Ge Rh\n1 3 1\ndirect\n0.578878 0.578878 0.000000 La\n0.341803 0.841803 0.500000 Ge\n0.841803 0.341803 0.500000 Ge\n0.000874 0.000874 0.000000 Ge\n0.238643 0.238643 0.000000 Rh\n",
"nsites": 5,
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"elements": [
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"Ge",
"Rh"
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"chemical_system": "Ge-La-Rh",
"density": 7.523252487186177,
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"volume": 101.4722338657595,
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"formula_full": "La1 Ge3 Rh1",
"formula_reduced": "LaGe3Rh",
"formula_anonymous": "ABC3",
"energy": -29.97768883,
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"updated_at": "2021-11-28T01:34:41.547000Z",
"spacegroup": 107
},
{
"id": "mp-19036",
"created_at": "2022-09-04T14:39:58.482472Z",
"structure_string": "Tm4 V4 O14\n1.0\n0.000000 5.014710 5.014710\n5.014710 0.000000 5.014710\n5.014710 5.014710 0.000000\nTm V O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Tm\n0.125000 0.625000 0.625000 Tm\n0.625000 0.625000 0.125000 Tm\n0.625000 0.125000 0.625000 Tm\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.625000 0.125000 V\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.791566 0.208434 0.208434 O\n0.041566 0.458434 0.458434 O\n0.208434 0.208434 0.791566 O\n0.791566 0.208434 0.791566 O\n0.208434 0.791566 0.208434 O\n0.791566 0.791566 0.208434 O\n0.208434 0.791566 0.791566 O\n0.041566 0.041566 0.458434 O\n0.458434 0.458434 0.041566 O\n0.041566 0.458434 0.041566 O\n0.458434 0.041566 0.458434 O\n0.458434 0.041566 0.041566 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "O-Tm-V",
"density": 7.2652703973733646,
"density_atomic": 0.08722785972228334,
"volume": 252.21299788902024,
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"formula_full": "Tm4 V4 O14",
"formula_reduced": "Tm2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -195.25521767,
"energy_per_atom": -8.875237166818183,
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"updated_at": "2021-11-28T01:34:42.141000Z",
"spacegroup": 227
},
{
"id": "mp-1187626",
"created_at": "2022-09-04T14:39:58.464867Z",
"structure_string": "Yb1 Mg3\n1.0\n-2.532608 2.532608 4.030421\n2.532608 -2.532608 4.030421\n2.532608 2.532608 -4.030421\nYb Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Yb",
"density": 3.949648071564417,
"density_atomic": 0.03868242019498392,
"volume": 103.40614625035,
"volume_molar": 15.568159204218848,
"formula_full": "Yb1 Mg3",
"formula_reduced": "YbMg3",
"formula_anonymous": "AB3",
"energy": -6.47201624,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.500000Z",
"spacegroup": 139
},
{
"id": "mp-19841",
"created_at": "2022-09-04T14:39:58.466480Z",
"structure_string": "Er4 Ge4 Ru4\n1.0\n4.395502 0.000000 0.000000\n0.000000 6.998156 0.000000\n0.000000 0.000000 7.256553\nEr Ge Ru\n4 4 4\ndirect\n0.250000 0.487843 0.192194 Er\n0.750000 0.512157 0.807806 Er\n0.250000 0.987843 0.307806 Er\n0.750000 0.012157 0.692194 Er\n0.250000 0.795705 0.892898 Ge\n0.750000 0.204295 0.107102 Ge\n0.250000 0.295705 0.607102 Ge\n0.750000 0.704295 0.392898 Ge\n0.750000 0.844087 0.062691 Ru\n0.250000 0.155913 0.937309 Ru\n0.750000 0.344087 0.437309 Ru\n0.250000 0.655913 0.562691 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ge",
"Ru"
],
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"density": 10.146155446077053,
"density_atomic": 0.053759939721997003,
"volume": 223.2145359919358,
"volume_molar": 11.201911295179364,
"formula_full": "Er4 Ge4 Ru4",
"formula_reduced": "ErGeRu",
"formula_anonymous": "ABC",
"energy": -82.65457317,
"energy_per_atom": -6.8878810975,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.857000Z",
"spacegroup": 62
},
{
"id": "mp-1017245",
"created_at": "2022-09-04T14:39:58.516042Z",
"structure_string": "Na2 Mg12 Sb2\n1.0\n5.173061 0.000000 0.000000\n0.000000 6.571868 0.000000\n0.000000 0.000000 11.266012\nNa Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.333648 Na\n0.000000 0.000000 0.833648 Na\n0.000000 0.247451 0.081192 Mg\n0.000000 0.752549 0.081192 Mg\n0.000000 0.500000 0.835508 Mg\n0.500000 0.253578 0.917410 Mg\n0.500000 0.746422 0.917410 Mg\n0.500000 0.500000 0.667097 Mg\n0.000000 0.747451 0.581192 Mg\n0.000000 0.252549 0.581192 Mg\n0.000000 0.000000 0.335508 Mg\n0.500000 0.753578 0.417410 Mg\n0.500000 0.246422 0.417410 Mg\n0.500000 0.000000 0.167097 Mg\n0.500000 0.500000 0.166545 Sb\n0.500000 0.000000 0.666545 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
"Sb"
],
"chemical_system": "Mg-Na-Sb",
"density": 2.519636127974444,
"density_atomic": 0.0417747001988043,
"volume": 383.00693778427075,
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"formula_full": "Na2 Mg12 Sb2",
"formula_reduced": "NaMg6Sb",
"formula_anonymous": "ABC6",
"energy": -31.10458969,
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"updated_at": "2021-11-28T01:34:43.057000Z",
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},
{
"id": "mp-1075483",
"created_at": "2022-09-04T14:39:58.476934Z",
"structure_string": "Mg10 Si12\n1.0\n5.073353 0.000000 0.000000\n-0.092547 5.478993 0.000000\n-1.886392 -1.653462 14.119381\nMg Si\n10 12\ndirect\n0.239018 0.922600 0.013497 Mg\n0.285104 0.899923 0.625103 Mg\n0.829161 0.902221 0.745808 Mg\n0.115713 0.022044 0.263738 Mg\n0.605712 0.706914 0.249988 Mg\n0.723802 0.166996 0.935868 Mg\n0.222379 0.350613 0.497906 Mg\n0.668153 0.279580 0.374161 Mg\n0.037420 0.441051 0.123929 Mg\n0.197915 0.394939 0.874917 Mg\n0.711578 0.651490 0.903349 Si\n0.502280 0.497535 0.055516 Si\n0.919841 0.841144 0.436144 Si\n0.743519 0.613962 0.563925 Si\n0.346348 0.877349 0.825164 Si\n0.781354 0.878053 0.087246 Si\n0.413563 0.845263 0.433359 Si\n0.607684 0.390055 0.730105 Si\n0.097644 0.431648 0.685045 Si\n0.541720 0.193195 0.176536 Si\n0.147090 0.525829 0.320596 Si\n0.759372 0.163963 0.574468 Si\n",
"nsites": 22,
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"volume": 392.4745356384395,
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"formula_full": "Mg10 Si12",
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{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.196230390489083,
"density_atomic": 0.08759023282701099,
"volume": 1781.0204969782073,
"volume_molar": 6.875356493107641,
"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
"energy": -1207.02044449,
"energy_per_atom": -7.7373105416025645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1089.11644449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
"id": "mp-1202126",
"created_at": "2022-09-04T14:39:58.408509Z",
"structure_string": "Hg6 N8 Cl20 O4\n1.0\n0.000000 3.448264 0.000000\n0.000000 0.000000 16.587408\n22.200534 0.000000 0.000000\nHg N Cl O\n6 8 20 4\ndirect\n0.500000 0.989567 0.603217 Hg\n0.500000 0.010433 0.396783 Hg\n0.500000 0.989567 0.896783 Hg\n0.500000 0.010433 0.103217 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.282722 0.478882 N\n0.000000 0.717278 0.521118 N\n0.000000 0.282722 0.021118 N\n0.000000 0.717278 0.978882 N\n0.000000 0.521029 0.750000 N\n0.000000 0.478971 0.250000 N\n0.000000 0.230625 0.750000 N\n0.000000 0.769375 0.250000 N\n0.500000 0.122560 0.638777 Cl\n0.500000 0.877440 0.361223 Cl\n0.500000 0.122560 0.861223 Cl\n0.500000 0.877440 0.138777 Cl\n0.500000 0.848074 0.611153 Cl\n0.500000 0.151926 0.388847 Cl\n0.500000 0.848074 0.888847 Cl\n0.500000 0.151926 0.111153 Cl\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.921781 0.750000 Cl\n0.000000 0.078219 0.250000 Cl\n0.500000 0.434146 0.590509 Cl\n0.500000 0.565854 0.409491 Cl\n0.500000 0.434146 0.909491 Cl\n0.500000 0.565854 0.090509 Cl\n0.000000 0.659859 0.579505 Cl\n0.000000 0.340141 0.420495 Cl\n0.000000 0.659859 0.920495 Cl\n0.000000 0.340141 0.079505 Cl\n0.500000 0.521270 0.750000 O\n0.500000 0.478730 0.250000 O\n0.000000 0.828172 0.750000 O\n0.000000 0.171828 0.250000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O",
"density": 2.7313198513640526,
"density_atomic": 0.029925481058056556,
"volume": 1269.8208568904397,
"volume_molar": 20.123789316258012,
"formula_full": "Hg6 N8 Cl20 O4",
"formula_reduced": "Hg3N4(Cl5O)2",
"formula_anonymous": "A2B3C4D10",
"energy": -111.91817202,
"energy_per_atom": -2.9452150531578947,
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"formation_energy": null,
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"energy_uncorrected": -96.89017202,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.6888534,
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"updated_at": "2021-11-28T01:34:55.490000Z",
"spacegroup": 51
},
{
"id": "mp-754608",
"created_at": "2022-09-04T14:39:58.549464Z",
"structure_string": "V4 Si4 O12\n1.0\n-0.979206 -0.000006 4.958919\n4.853476 4.568484 0.051087\n-4.853467 4.568474 -0.051095\nV Si O\n4 4 12\ndirect\n0.250017 0.905737 0.905745 V\n0.249996 0.276503 0.276486 V\n0.749974 0.094246 0.094262 V\n0.750002 0.723498 0.723493 V\n0.710592 0.208406 0.612552 Si\n0.210598 0.387447 0.791602 Si\n0.789408 0.612553 0.208405 Si\n0.289404 0.791602 0.387448 Si\n0.649865 0.032909 0.780190 O\n0.149873 0.219807 0.967110 O\n0.850136 0.780191 0.032908 O\n0.350131 0.967110 0.219811 O\n0.915486 0.405590 0.704124 O\n0.415477 0.295873 0.594408 O\n0.584517 0.704126 0.405591 O\n0.084521 0.594409 0.295870 O\n0.854215 0.144333 0.393908 O\n0.354212 0.606083 0.855668 O\n0.645780 0.393909 0.144335 O\n0.145794 0.855667 0.606084 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 3.8287414944775016,
"density_atomic": 0.09075844880135737,
"volume": 220.3651589922379,
"volume_molar": 6.635350030255182,
"formula_full": "V4 Si4 O12",
"formula_reduced": "VSiO3",
"formula_anonymous": "ABC3",
"energy": -173.58838253000002,
"energy_per_atom": -8.679419126500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -158.54438253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.440000Z",
"spacegroup": 15
}
]
}