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{
"id": "mp-1226930",
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"structure_string": "Cr19 S30\n1.0\n8.881151 0.000000 0.000000\n4.037145 9.580222 0.000000\n3.236005 0.486309 10.224471\nCr S\n19 30\ndirect\n0.797156 0.102823 0.798482 Cr\n0.000000 0.500000 0.000000 Cr\n0.202844 0.897177 0.201518 Cr\n0.603825 0.699977 0.601818 Cr\n0.396175 0.300023 0.398182 Cr\n0.022414 0.822343 0.986281 Cr\n0.223812 0.229243 0.189096 Cr\n0.416413 0.633342 0.384462 Cr\n0.795901 0.436461 0.802596 Cr\n0.620381 0.028253 0.585498 Cr\n0.977586 0.177657 0.013719 Cr\n0.204099 0.563539 0.197404 Cr\n0.379619 0.971747 0.414502 Cr\n0.776188 0.770757 0.810904 Cr\n0.583587 0.366658 0.615538 Cr\n0.293249 0.101507 0.803153 Cr\n0.105838 0.696195 0.601837 Cr\n0.894162 0.303805 0.398163 Cr\n0.706751 0.898493 0.196847 Cr\n0.206739 0.266182 0.968142 S\n0.004796 0.864932 0.767519 S\n0.801815 0.465453 0.570289 S\n0.602758 0.065909 0.365909 S\n0.404016 0.669687 0.168237 S\n0.008705 0.200369 0.779633 S\n0.818270 0.794375 0.576403 S\n0.609893 0.397177 0.376573 S\n0.414867 0.994506 0.179744 S\n0.212772 0.594054 0.974373 S\n0.206856 0.942928 0.972997 S\n0.003622 0.545033 0.773233 S\n0.811277 0.142566 0.568188 S\n0.606817 0.747778 0.371636 S\n0.412924 0.338639 0.173795 S\n0.397242 0.934091 0.634091 S\n0.198185 0.534547 0.429711 S\n0.995204 0.135068 0.232481 S\n0.793261 0.733818 0.031858 S\n0.595984 0.330313 0.831763 S\n0.585133 0.005494 0.820256 S\n0.390107 0.602823 0.623427 S\n0.181730 0.205625 0.423597 S\n0.991295 0.799631 0.220367 S\n0.787228 0.405946 0.025627 S\n0.393183 0.252222 0.628364 S\n0.188723 0.857434 0.431812 S\n0.996378 0.454967 0.226767 S\n0.793144 0.057072 0.027003 S\n0.587076 0.661361 0.826205 S\n",
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{
"id": "mp-1194550",
"created_at": "2022-09-04T14:45:39.769950Z",
"structure_string": "Ca42 Zn8 As36\n1.0\n7.843447 8.232403 0.000000\n-7.843447 8.232403 0.000000\n0.000000 0.631946 16.262773\nCa Zn As\n42 8 36\ndirect\n0.927592 0.235578 0.649700 Ca\n0.235578 0.927592 0.649700 Ca\n0.072408 0.764422 0.350300 Ca\n0.764422 0.072408 0.350300 Ca\n0.921826 0.247952 0.855381 Ca\n0.247952 0.921826 0.855381 Ca\n0.078174 0.752048 0.144619 Ca\n0.752048 0.078174 0.144619 Ca\n0.989754 0.229972 0.423038 Ca\n0.229972 0.989754 0.423038 Ca\n0.010246 0.770028 0.576962 Ca\n0.770028 0.010246 0.576962 Ca\n0.745166 0.491890 0.944232 Ca\n0.491890 0.745166 0.944232 Ca\n0.254834 0.508110 0.055768 Ca\n0.508110 0.254834 0.055768 Ca\n0.819129 0.496963 0.563425 Ca\n0.496963 0.819129 0.563425 Ca\n0.180871 0.503037 0.436575 Ca\n0.503037 0.180871 0.436575 Ca\n0.932592 0.574839 0.756537 Ca\n0.574839 0.932592 0.756537 Ca\n0.067408 0.425161 0.243463 Ca\n0.425161 0.067408 0.243463 Ca\n0.997754 0.734703 0.940729 Ca\n0.734703 0.997754 0.940729 Ca\n0.002246 0.265297 0.059271 Ca\n0.265297 0.002246 0.059271 Ca\n0.263999 0.596020 0.842280 Ca\n0.596020 0.263999 0.842280 Ca\n0.736001 0.403980 0.157720 Ca\n0.403980 0.736001 0.157720 Ca\n0.320418 0.571747 0.618419 Ca\n0.571747 0.320418 0.618419 Ca\n0.679582 0.428253 0.381581 Ca\n0.428253 0.679582 0.381581 Ca\n0.250484 0.250484 0.580851 Ca\n0.749516 0.749516 0.419149 Ca\n0.262510 0.262510 0.906372 Ca\n0.737490 0.737490 0.093628 Ca\n0.597184 0.597184 0.743219 Ca\n0.402816 0.402816 0.256781 Ca\n0.149514 0.379516 0.748475 Zn\n0.379516 0.149514 0.748475 Zn\n0.850486 0.620484 0.251525 Zn\n0.620484 0.850486 0.251525 Zn\n0.000562 0.000562 0.205066 Zn\n0.999438 0.999438 0.794934 Zn\n0.158965 0.158965 0.244074 Zn\n0.841035 0.841035 0.755926 Zn\n0.044918 0.044918 0.560166 As\n0.955082 0.955082 0.439834 As\n0.054319 0.054319 0.943869 As\n0.945681 0.945681 0.056131 As\n0.430612 0.430612 0.467773 As\n0.569388 0.569388 0.532227 As\n0.466269 0.466269 0.930127 As\n0.533731 0.533731 0.069873 As\n0.762042 0.398472 0.743239 As\n0.398472 0.762042 0.743239 As\n0.237958 0.601528 0.256761 As\n0.601528 0.237958 0.256761 As\n0.063987 0.451590 0.896527 As\n0.451590 0.063987 0.896527 As\n0.936013 0.548410 0.103473 As\n0.548410 0.936013 0.103473 As\n0.073755 0.460374 0.610543 As\n0.460374 0.073755 0.610543 As\n0.926245 0.539626 0.389457 As\n0.539626 0.926245 0.389457 As\n0.066716 0.789437 0.760455 As\n0.789437 0.066716 0.760455 As\n0.933284 0.210563 0.239545 As\n0.210563 0.933284 0.239545 As\n0.150087 0.150087 0.748006 As\n0.849913 0.849913 0.251994 As\n0.245991 0.245991 0.374784 As\n0.754009 0.754009 0.625216 As\n0.379233 0.379233 0.741589 As\n0.620767 0.620767 0.258411 As\n0.740779 0.740779 0.884444 As\n0.259221 0.259221 0.115556 As\n0.754421 0.245579 0.500000 As\n0.245579 0.754421 0.500000 As\n0.753964 0.246036 0.000000 As\n0.246036 0.753964 0.000000 As\n",
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"elements": [
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"Zn",
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"density": 3.8771899060362953,
"density_atomic": 0.04094871397964186,
"volume": 2100.188055789882,
"volume_molar": 14.706544295857446,
"formula_full": "Ca42 Zn8 As36",
"formula_reduced": "Ca21(Zn2As9)2",
"formula_anonymous": "A4B18C21",
"energy": -355.30178415,
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"updated_at": "2021-11-28T01:37:18.822000Z",
"spacegroup": 12
},
{
"id": "mp-1043529",
"created_at": "2022-09-04T14:46:11.977363Z",
"structure_string": "Mg2 Mn6 P8 O28\n1.0\n7.632829 0.000000 0.000000\n0.000000 7.538930 0.000000\n0.000000 3.704383 9.014519\nMg Mn P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.120960 0.806804 0.527242 Mn\n0.620960 0.193196 0.972758 Mn\n0.879040 0.193196 0.472758 Mn\n0.379040 0.806804 0.027242 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.918700 0.407632 0.706281 P\n0.418700 0.592368 0.793719 P\n0.081300 0.592368 0.293719 P\n0.581300 0.407632 0.206281 P\n0.208953 0.141859 0.684758 P\n0.708953 0.858141 0.815242 P\n0.791047 0.858141 0.315242 P\n0.291047 0.141859 0.184758 P\n0.380997 0.212196 0.599897 O\n0.880997 0.787804 0.900103 O\n0.619003 0.787804 0.400103 O\n0.119003 0.212196 0.099897 O\n0.380965 0.719370 0.627875 O\n0.880965 0.280630 0.872125 O\n0.619035 0.280630 0.372125 O\n0.119035 0.719370 0.127875 O\n0.781434 0.385224 0.599889 O\n0.281434 0.614776 0.900111 O\n0.218566 0.614776 0.400111 O\n0.718566 0.385224 0.099889 O\n0.104086 0.334905 0.666339 O\n0.604086 0.665095 0.833661 O\n0.895914 0.665095 0.333661 O\n0.395914 0.334905 0.166339 O\n0.537036 0.608259 0.196641 O\n0.037036 0.391741 0.303359 O\n0.462964 0.391741 0.803359 O\n0.962964 0.608259 0.696641 O\n0.779890 0.972537 0.147946 O\n0.279890 0.027463 0.352054 O\n0.220110 0.027463 0.852054 O\n0.720110 0.972537 0.647946 O\n0.404483 0.038193 0.108460 O\n0.904483 0.961807 0.391540 O\n0.595517 0.961807 0.891540 O\n0.095517 0.038193 0.608460 O\n",
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"P",
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],
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"density": 3.4381138478737707,
"density_atomic": 0.08482324333833786,
"volume": 518.7257438918651,
"volume_molar": 7.099635103528459,
"formula_full": "Mg2 Mn6 P8 O28",
"formula_reduced": "MgMn3(P2O7)2",
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"spacegroup": 14
},
{
"id": "mp-571061",
"created_at": "2022-09-04T14:40:09.600356Z",
"structure_string": "Nb12 Se40 Cl12\n1.0\n19.292865 0.000000 0.000000\n0.000000 7.811681 0.000000\n0.000000 1.674716 12.405823\nNb Se Cl\n12 40 12\ndirect\n0.148799 0.846759 0.157900 Nb\n0.500258 0.245567 0.749319 Nb\n0.499742 0.754433 0.250681 Nb\n0.851201 0.153241 0.842100 Nb\n0.351201 0.846759 0.157900 Nb\n0.351558 0.331860 0.655198 Nb\n0.000258 0.754433 0.250681 Nb\n0.648799 0.153241 0.842100 Nb\n0.999742 0.245567 0.749319 Nb\n0.148442 0.331860 0.655198 Nb\n0.648442 0.668140 0.344802 Nb\n0.851558 0.668140 0.344802 Nb\n0.925973 0.951399 0.739642 Se\n0.462985 0.539988 0.629561 Se\n0.087518 0.492932 0.800526 Se\n0.428741 0.082155 0.604517 Se\n0.571259 0.917845 0.395483 Se\n0.250000 0.370111 0.802204 Se\n0.914191 0.449035 0.850742 Se\n0.750000 0.266707 0.970243 Se\n0.085809 0.550965 0.149258 Se\n0.750000 0.395232 0.790779 Se\n0.250000 0.604768 0.209221 Se\n0.535689 0.212795 0.957228 Se\n0.250000 0.578962 0.649932 Se\n0.111247 0.046622 0.785627 Se\n0.037015 0.539988 0.629561 Se\n0.912482 0.507068 0.199474 Se\n0.886684 0.207906 0.633506 Se\n0.386684 0.792094 0.366494 Se\n0.962985 0.460012 0.370439 Se\n0.537015 0.460012 0.370439 Se\n0.425973 0.048601 0.260358 Se\n0.613316 0.207906 0.633506 Se\n0.750000 0.629889 0.197796 Se\n0.587518 0.507068 0.199474 Se\n0.964311 0.212795 0.957228 Se\n0.071259 0.082155 0.604517 Se\n0.414191 0.550965 0.149258 Se\n0.250000 0.733293 0.029757 Se\n0.750000 0.421038 0.350068 Se\n0.113316 0.792094 0.366494 Se\n0.585809 0.449035 0.850742 Se\n0.412482 0.492932 0.800526 Se\n0.611247 0.953378 0.214373 Se\n0.928741 0.917845 0.395483 Se\n0.464311 0.787205 0.042772 Se\n0.035689 0.787205 0.042772 Se\n0.888753 0.953378 0.214373 Se\n0.074027 0.048601 0.260358 Se\n0.574027 0.951399 0.739642 Se\n0.388753 0.046622 0.785627 Se\n0.149568 0.108479 0.015197 Cl\n0.149039 0.416565 0.453439 Cl\n0.649039 0.583435 0.546561 Cl\n0.750000 0.858034 0.397019 Cl\n0.350432 0.108479 0.015197 Cl\n0.649568 0.891521 0.984803 Cl\n0.350961 0.416565 0.453439 Cl\n0.850432 0.891521 0.984803 Cl\n0.750000 0.982057 0.773109 Cl\n0.850961 0.583435 0.546561 Cl\n0.250000 0.017943 0.226891 Cl\n0.250000 0.141966 0.602981 Cl\n",
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],
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"volume": 1869.677948878811,
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"formula_full": "Nb12 Se40 Cl12",
"formula_reduced": "Nb3Se10Cl3",
"formula_anonymous": "A3B3C10",
"energy": -355.33443186,
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"updated_at": "2021-11-28T01:34:48.949000Z",
"spacegroup": 11
},
{
"id": "mp-774495",
"created_at": "2022-09-04T14:45:11.028170Z",
"structure_string": "Li6 V12 O26\n1.0\n6.309978 0.000000 0.000000\n-2.538347 7.592296 0.000000\n-1.802951 -0.603161 10.200017\nLi V O\n6 12 26\ndirect\n0.989363 0.747425 0.968906 Li\n0.862997 0.215586 0.590191 Li\n0.862343 0.715730 0.587354 Li\n0.137003 0.784414 0.409809 Li\n0.137657 0.284270 0.412646 Li\n0.010637 0.252575 0.031094 Li\n0.682875 0.921670 0.000938 V\n0.683415 0.420785 0.002517 V\n0.804277 0.450901 0.365030 V\n0.804279 0.951204 0.364452 V\n0.560949 0.390246 0.637524 V\n0.560965 0.890226 0.637210 V\n0.439051 0.609754 0.362476 V\n0.439035 0.109774 0.362790 V\n0.195723 0.549099 0.634970 V\n0.195721 0.048796 0.635548 V\n0.316585 0.579215 0.997483 V\n0.317125 0.078330 0.999062 V\n0.760761 0.439437 0.198049 O\n0.758710 0.940950 0.198016 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.861837 0.465730 0.583751 O\n0.862078 0.965269 0.583914 O\n0.778554 0.694592 0.391303 O\n0.779414 0.194944 0.392104 O\n0.650090 0.161784 0.001739 O\n0.645931 0.662621 0.997709 O\n0.632935 0.409648 0.802747 O\n0.632853 0.907467 0.801281 O\n0.482501 0.370798 0.403192 O\n0.482176 0.870396 0.403074 O\n0.517499 0.629202 0.596808 O\n0.517824 0.129604 0.596926 O\n0.367147 0.092533 0.198719 O\n0.367065 0.590352 0.197253 O\n0.354069 0.337379 0.002291 O\n0.349910 0.838216 0.998261 O\n0.221446 0.305408 0.608697 O\n0.220586 0.805056 0.607896 O\n0.137922 0.034731 0.416086 O\n0.138163 0.534270 0.416249 O\n0.241290 0.059050 0.801984 O\n0.239239 0.560563 0.801951 O\n",
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"formula_full": "Li6 V12 O26",
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{
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"id": "mp-1331541",
"created_at": "2022-09-04T14:43:01.730347Z",
"structure_string": "Zn4 Sn8 P8 O32\n1.0\n2.616483 9.264551 0.000000\n-2.616483 9.264551 0.000000\n0.000000 9.129188 16.307309\nZn Sn P O\n4 8 8 32\ndirect\n0.069672 0.621350 0.660456 Zn\n0.378650 0.930328 0.839544 Zn\n0.621350 0.069672 0.160456 Zn\n0.930328 0.378650 0.339544 Zn\n0.376055 0.814340 0.510722 Sn\n0.185660 0.623945 0.989278 Sn\n0.623945 0.185660 0.489278 Sn\n0.000000 0.500000 0.500000 Sn\n0.814340 0.376055 0.010722 Sn\n0.660352 0.346290 0.248859 Sn\n0.339648 0.653710 0.751141 Sn\n0.500000 0.000000 0.000000 Sn\n0.535383 0.913905 0.638695 P\n0.759737 0.309974 0.876759 P\n0.464617 0.086095 0.361305 P\n0.309974 0.759737 0.376759 P\n0.913905 0.535383 0.138695 P\n0.086095 0.464617 0.861305 P\n0.240263 0.690026 0.123241 P\n0.690026 0.240263 0.623241 P\n0.162892 0.271306 0.389772 O\n0.458750 0.358249 0.603618 O\n0.271306 0.162892 0.889772 O\n0.623882 0.264153 0.946864 O\n0.622581 0.835377 0.431061 O\n0.696989 0.396943 0.792380 O\n0.735847 0.376118 0.553136 O\n0.044983 0.067472 0.378709 O\n0.376118 0.735847 0.053136 O\n0.641751 0.541250 0.896382 O\n0.460986 0.248210 0.368904 O\n0.000990 0.420694 0.220981 O\n0.541250 0.641751 0.396382 O\n0.067472 0.044983 0.878709 O\n0.837108 0.728694 0.610228 O\n0.539014 0.751790 0.631096 O\n0.420694 0.000990 0.720981 O\n0.264153 0.623882 0.446864 O\n0.248210 0.460986 0.868904 O\n0.999010 0.579306 0.779019 O\n0.932528 0.955017 0.121291 O\n0.835377 0.622581 0.931061 O\n0.955017 0.932528 0.621291 O\n0.396943 0.696989 0.292380 O\n0.358249 0.458750 0.103618 O\n0.728694 0.837108 0.110228 O\n0.579306 0.999010 0.279019 O\n0.164623 0.377419 0.068939 O\n0.377419 0.164623 0.568939 O\n0.603057 0.303011 0.707620 O\n0.303011 0.603057 0.207620 O\n0.751790 0.539014 0.131096 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 4.139999400570949,
"density_atomic": 0.06577316698618171,
"volume": 790.5959585452938,
"volume_molar": 9.155923358936317,
"formula_full": "Zn4 Sn8 P8 O32",
"formula_reduced": "ZnSn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -355.41277812,
"energy_per_atom": -6.8348611176923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.42877812,
"band_gap": 2.3894,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.940000Z",
"spacegroup": 2
}
]
}