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{
"id": "mp-1204235",
"created_at": "2022-09-04T14:47:21.647895Z",
"structure_string": "Cr12 As4 N8 O52\n1.0\n0.000000 9.840388 0.000000\n-0.036355 0.000000 10.136590\n14.530326 0.000000 -0.861305\nCr As N O\n12 4 8 52\ndirect\n0.926060 0.551768 0.149798 Cr\n0.426060 0.948232 0.850202 Cr\n0.073940 0.448232 0.850202 Cr\n0.573940 0.051768 0.149798 Cr\n0.931112 0.209122 0.479828 Cr\n0.431112 0.290878 0.520172 Cr\n0.068888 0.790878 0.520172 Cr\n0.568888 0.709122 0.479828 Cr\n0.442029 0.603221 0.196221 Cr\n0.942029 0.896779 0.803779 Cr\n0.557971 0.396779 0.803779 Cr\n0.057971 0.103221 0.196221 Cr\n0.710030 0.534959 0.314005 As\n0.210030 0.965041 0.685995 As\n0.289970 0.465041 0.685995 As\n0.789970 0.034959 0.314005 As\n0.331825 0.985363 0.360388 N\n0.831825 0.514637 0.639612 N\n0.668175 0.014637 0.639612 N\n0.168175 0.485363 0.360388 N\n0.193449 0.808121 0.038597 N\n0.693449 0.691879 0.961403 N\n0.806551 0.191879 0.961403 N\n0.306551 0.308121 0.038597 N\n0.836718 0.876327 0.313217 O\n0.336718 0.623673 0.686783 O\n0.163282 0.123673 0.686783 O\n0.663282 0.376327 0.313217 O\n0.874708 0.553253 0.270825 O\n0.374708 0.946747 0.729175 O\n0.125292 0.446747 0.729175 O\n0.625292 0.053253 0.270825 O\n0.710016 0.617029 0.423294 O\n0.210016 0.882971 0.576706 O\n0.289984 0.382971 0.576706 O\n0.789984 0.117029 0.423294 O\n0.609620 0.634593 0.245048 O\n0.109620 0.865407 0.754952 O\n0.390380 0.365407 0.754952 O\n0.890380 0.134593 0.245048 O\n0.080474 0.495508 0.137994 O\n0.580474 0.004492 0.862006 O\n0.919526 0.504492 0.862006 O\n0.419526 0.995508 0.137994 O\n0.674695 0.957667 0.086212 O\n0.174695 0.542333 0.913788 O\n0.325305 0.042333 0.913788 O\n0.825305 0.457667 0.086212 O\n0.921366 0.698850 0.110353 O\n0.421366 0.801150 0.889647 O\n0.078634 0.301150 0.889647 O\n0.578634 0.198850 0.110353 O\n0.076012 0.796328 0.407308 O\n0.576012 0.703672 0.592692 O\n0.923988 0.203672 0.592692 O\n0.423988 0.296328 0.407308 O\n0.573821 0.863728 0.456484 O\n0.073821 0.636272 0.543516 O\n0.426179 0.136272 0.543516 O\n0.926179 0.363728 0.456484 O\n0.424767 0.646382 0.444597 O\n0.924767 0.853618 0.555403 O\n0.575233 0.353618 0.555403 O\n0.075233 0.146382 0.444597 O\n0.443995 0.615270 0.084728 O\n0.943995 0.884730 0.915272 O\n0.556005 0.384730 0.915272 O\n0.056005 0.115270 0.084728 O\n0.109690 0.956801 0.218309 O\n0.609690 0.543199 0.781691 O\n0.890310 0.043199 0.781691 O\n0.390310 0.456801 0.218309 O\n0.331593 0.712404 0.238722 O\n0.831593 0.787596 0.761278 O\n0.668407 0.287596 0.761278 O\n0.168407 0.212404 0.238722 O\n",
"nsites": 76,
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"elements": [
"Cr",
"As",
"N",
"O"
],
"chemical_system": "As-Cr-N-O",
"density": 2.140229063380337,
"density_atomic": 0.05244770262985384,
"volume": 1449.0625173110998,
"volume_molar": 11.482182170114974,
"formula_full": "Cr12 As4 N8 O52",
"formula_reduced": "Cr3AsN2O13",
"formula_anonymous": "AB2C3D13",
"energy": -497.76051407,
"energy_per_atom": -6.549480448289474,
"energy_above_hull": null,
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"band_gap": 0.0064000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.424000Z",
"spacegroup": 14
},
{
"id": "mp-1226081",
"created_at": "2022-09-04T14:45:16.090568Z",
"structure_string": "Cr12 As4 C3 N1\n1.0\n1.510145 5.083870 0.000000\n-1.510145 5.083870 0.000000\n0.000000 0.066535 14.859009\nCr As C N\n12 4 3 1\ndirect\n0.877167 0.877167 0.225269 Cr\n0.877018 0.877018 0.724559 Cr\n0.122982 0.122982 0.275441 Cr\n0.122833 0.122833 0.774731 Cr\n0.877204 0.877204 0.025458 Cr\n0.878895 0.878895 0.524119 Cr\n0.121105 0.121105 0.475881 Cr\n0.122796 0.122796 0.974542 Cr\n0.540102 0.540102 0.125257 Cr\n0.539819 0.539819 0.623487 Cr\n0.460181 0.460181 0.376513 Cr\n0.459898 0.459898 0.874743 Cr\n0.239676 0.239676 0.125102 As\n0.240542 0.240542 0.624772 As\n0.759458 0.759458 0.375228 As\n0.760324 0.760324 0.874898 As\n0.499905 0.499905 0.250508 C\n0.500095 0.500095 0.749492 C\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
"nsites": 20,
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"elements": [
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"As",
"C",
"N"
],
"chemical_system": "As-C-Cr-N",
"density": 7.086498607079096,
"density_atomic": 0.0876591123354942,
"volume": 228.15654262451122,
"volume_molar": 6.8699540749987325,
"formula_full": "Cr12 As4 C3 N1",
"formula_reduced": "Cr12As4C3N",
"formula_anonymous": "AB3C4D12",
"energy": -173.21222931999998,
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"updated_at": "2021-11-28T01:36:55.773000Z",
"spacegroup": 12
},
{
"id": "mp-766580",
"created_at": "2022-09-04T14:42:17.340552Z",
"structure_string": "Cr11 Ni40 Mo9\n1.0\n6.243191 0.000000 0.000000\n1.993056 8.964034 0.000000\n2.143326 0.095942 12.400221\nCr Ni Mo\n11 40 9\ndirect\n0.088750 0.545297 0.154611 Cr\n0.503927 0.253778 0.251049 Cr\n0.797874 0.399932 0.202802 Cr\n0.111046 0.054894 0.646069 Cr\n0.010191 0.505642 0.495622 Cr\n0.394339 0.194112 0.599976 Cr\n0.299958 0.648456 0.449499 Cr\n0.602264 0.801559 0.400099 Cr\n0.890692 0.944472 0.352654 Cr\n0.298157 0.150363 0.950156 Cr\n0.503143 0.752628 0.746861 Cr\n0.300213 0.985528 0.117691 Ni\n0.504055 0.082641 0.418366 Ni\n0.399890 0.530357 0.270907 Ni\n0.796519 0.234776 0.364936 Ni\n0.702275 0.681272 0.221549 Ni\n0.094714 0.386671 0.317147 Ni\n0.997919 0.834418 0.173152 Ni\n0.399445 0.034198 0.764879 Ni\n0.297043 0.483339 0.612299 Ni\n0.704827 0.183510 0.713491 Ni\n0.598197 0.638107 0.562928 Ni\n0.004954 0.332298 0.664126 Ni\n0.902937 0.780853 0.511175 Ni\n0.200718 0.930924 0.467085 Ni\n0.593402 0.134729 0.072312 Ni\n0.504076 0.585125 0.917637 Ni\n0.899642 0.284443 0.020572 Ni\n0.799303 0.733152 0.865892 Ni\n0.200972 0.433644 0.969963 Ni\n0.101737 0.885261 0.813263 Ni\n0.892579 0.118076 0.185845 Ni\n0.103583 0.216673 0.483204 Ni\n0.002335 0.666252 0.334497 Ni\n0.395263 0.366284 0.431874 Ni\n0.302532 0.813729 0.288792 Ni\n0.697208 0.519510 0.383646 Ni\n0.601298 0.965638 0.238272 Ni\n0.001218 0.166225 0.829578 Ni\n0.898822 0.615081 0.676935 Ni\n0.303026 0.313482 0.779579 Ni\n0.203136 0.766569 0.628639 Ni\n0.601749 0.468577 0.730596 Ni\n0.498407 0.918382 0.581067 Ni\n0.805020 0.064552 0.529006 Ni\n0.196400 0.269270 0.134825 Ni\n0.095346 0.714480 0.984759 Ni\n0.501605 0.414840 0.088368 Ni\n0.401096 0.867072 0.929082 Ni\n0.801254 0.563170 0.038252 Ni\n0.696435 0.016634 0.883937 Ni\n0.003034 0.003157 0.000118 Mo\n0.198854 0.101069 0.302049 Mo\n0.391744 0.696603 0.104607 Mo\n0.698845 0.849418 0.053042 Mo\n0.701468 0.351824 0.546361 Mo\n0.204292 0.601937 0.796575 Mo\n0.594962 0.298398 0.901691 Mo\n0.902888 0.448284 0.849731 Mo\n0.802422 0.898438 0.696308 Mo\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cr-Mo-Ni",
"density": 9.052394506937262,
"density_atomic": 0.08645929865434122,
"volume": 693.9681553499084,
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"formula_full": "Cr11 Ni40 Mo9",
"formula_reduced": "Cr11Ni40Mo9",
"formula_anonymous": "A9B11C40",
"energy": -437.24443689,
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},
{
"id": "mp-1226505",
"created_at": "2022-09-04T14:41:26.371843Z",
"structure_string": "Cr11 Ni1 S16\n1.0\n0.000000 3.457742 0.000000\n18.136411 0.000000 -11.629461\n-3.021763 1.728871 -5.510409\nCr Ni S\n11 1 16\ndirect\n0.444909 0.175977 0.110182 Cr\n0.693564 0.429811 0.612871 Cr\n0.944659 0.679696 0.110681 Cr\n0.192380 0.933730 0.615240 Cr\n0.807620 0.066270 0.384760 Cr\n0.055341 0.320304 0.889319 Cr\n0.306436 0.570189 0.387129 Cr\n0.555091 0.824023 0.889818 Cr\n0.250734 0.248886 0.498532 Cr\n0.500000 0.500000 0.000000 Cr\n0.749266 0.751114 0.501468 Cr\n0.000000 0.000000 0.000000 Ni\n0.988109 0.110086 0.023781 S\n0.237450 0.361995 0.525100 S\n0.488572 0.611842 0.022856 S\n0.736171 0.863466 0.527658 S\n0.263829 0.136534 0.472342 S\n0.511428 0.388158 0.977144 S\n0.762550 0.638005 0.474900 S\n0.011891 0.889914 0.976219 S\n0.610707 0.244348 0.778585 S\n0.861334 0.494494 0.277332 S\n0.111278 0.745410 0.777444 S\n0.361581 0.994218 0.276837 S\n0.638419 0.005782 0.723163 S\n0.888722 0.254590 0.222556 S\n0.138666 0.505506 0.722668 S\n0.389293 0.755652 0.221415 S\n",
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"formula_full": "Cr11 Ni1 S16",
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"spacegroup": 12
},
{
"id": "mp-1226263",
"created_at": "2022-09-04T14:46:21.421553Z",
"structure_string": "Cr11 Ni1 S16\n1.0\n6.942548 0.000000 0.000000\n-0.078233 8.128457 0.000000\n-0.184175 -0.548706 8.225788\nCr Ni S\n11 1 16\ndirect\n0.238312 0.010178 0.520519 Cr\n0.987062 0.253451 0.263131 Cr\n0.739874 0.510626 0.019082 Cr\n0.485343 0.765249 0.768265 Cr\n0.012938 0.746549 0.736869 Cr\n0.761688 0.989822 0.479481 Cr\n0.514657 0.234751 0.231735 Cr\n0.260126 0.489374 0.980918 Cr\n0.754279 0.246306 0.754019 Cr\n0.500000 0.500000 0.500000 Cr\n0.245721 0.753694 0.245981 Cr\n0.000000 0.000000 0.000000 Ni\n0.240863 0.958731 0.797070 S\n0.991846 0.205254 0.543101 S\n0.744095 0.454202 0.294806 S\n0.490955 0.706161 0.043111 S\n0.008154 0.794746 0.456899 S\n0.759137 0.041269 0.202930 S\n0.509045 0.293839 0.956889 S\n0.255905 0.545798 0.705194 S\n0.509075 0.202621 0.531887 S\n0.257678 0.452558 0.279774 S\n0.007750 0.702947 0.029678 S\n0.757984 0.951553 0.778543 S\n0.742322 0.547442 0.720226 S\n0.490925 0.797379 0.468113 S\n0.242016 0.048447 0.221457 S\n0.992250 0.297053 0.970322 S\n",
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"elements": [
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"density_atomic": 0.06031891419934964,
"volume": 464.1993373332621,
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"formula_full": "Cr11 Ni1 S16",
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"formula_anonymous": "AB11C16",
"energy": -204.30505293,
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},
{
"id": "mp-1046527",
"created_at": "2022-09-04T14:41:15.010898Z",
"structure_string": "Cr10 Te6 O36\n1.0\n4.296270 7.243975 0.000000\n-4.296270 7.243975 0.000000\n0.000000 1.217287 10.385263\nCr Te O\n10 6 36\ndirect\n0.502489 0.808126 0.978030 Cr\n0.193598 0.117151 0.474472 Cr\n0.365574 0.323987 0.283346 Cr\n0.715039 0.968740 0.786368 Cr\n0.676013 0.634426 0.716654 Cr\n0.026103 0.973897 0.000000 Cr\n0.368585 0.631415 0.500000 Cr\n0.031260 0.284961 0.213632 Cr\n0.882849 0.806402 0.525528 Cr\n0.191874 0.497511 0.021970 Cr\n0.875421 0.457003 0.954680 Te\n0.194866 0.806270 0.254827 Te\n0.193730 0.805134 0.745173 Te\n0.845291 0.484353 0.452983 Te\n0.515647 0.154709 0.547017 Te\n0.542997 0.124579 0.045320 Te\n0.108172 0.415232 0.885098 O\n0.445692 0.740539 0.808503 O\n0.619113 0.557375 0.558947 O\n0.118225 0.733914 0.427088 O\n0.259461 0.554308 0.191497 O\n0.266086 0.881775 0.572912 O\n0.796359 0.396252 0.311210 O\n0.101252 0.026029 0.823909 O\n0.293491 0.577713 0.676566 O\n0.423642 0.096937 0.393043 O\n0.637786 0.569656 0.044457 O\n0.968494 0.518316 0.103374 O\n0.952155 0.866665 0.683931 O\n0.748280 0.716825 0.865503 O\n0.430344 0.362214 0.955543 O\n0.588879 0.214924 0.195684 O\n0.754317 0.034616 0.451138 O\n0.283175 0.251720 0.134497 O\n0.442625 0.380887 0.441053 O\n0.965384 0.245683 0.548862 O\n0.807414 0.717462 0.388330 O\n0.644341 0.886988 0.635481 O\n0.973971 0.898748 0.176091 O\n0.785076 0.411121 0.804316 O\n0.772244 0.051548 0.945148 O\n0.129029 0.724691 0.926726 O\n0.481684 0.031506 0.896626 O\n0.603748 0.203641 0.688790 O\n0.133335 0.047845 0.316069 O\n0.113012 0.355659 0.364519 O\n0.282538 0.192586 0.611670 O\n0.275309 0.870971 0.073274 O\n0.422287 0.706509 0.323434 O\n0.903063 0.576358 0.606957 O\n0.948452 0.227756 0.054852 O\n0.584768 0.891828 0.114902 O\n",
"nsites": 52,
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"elements": [
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"formula_full": "Cr10 Te6 O36",
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{
"id": "mp-1226086",
"created_at": "2022-09-04T14:44:08.933161Z",
"structure_string": "Cr10 Te12\n1.0\n7.519052 0.000000 0.000000\n-2.293946 -7.820104 0.000000\n-1.920532 0.496876 -9.210530\nCr Te\n10 12\ndirect\n0.655121 0.426423 0.173546 Cr\n0.981023 0.752277 0.499453 Cr\n0.319864 0.094772 0.824607 Cr\n0.680136 0.905228 0.175393 Cr\n0.018977 0.247723 0.500547 Cr\n0.344879 0.573577 0.826454 Cr\n0.000000 0.500000 0.000000 Cr\n0.336756 0.831734 0.337790 Cr\n0.663244 0.168266 0.662210 Cr\n0.000000 0.000000 0.000000 Cr\n0.723582 0.678031 0.970562 Te\n0.063975 0.013918 0.306761 Te\n0.394589 0.348879 0.634232 Te\n0.605411 0.651121 0.365768 Te\n0.936025 0.986082 0.693239 Te\n0.276418 0.321969 0.029438 Te\n0.714182 0.180664 0.975166 Te\n0.043452 0.515834 0.309168 Te\n0.374786 0.848760 0.641494 Te\n0.625214 0.151240 0.358506 Te\n0.956548 0.484166 0.690832 Te\n0.285818 0.819336 0.024834 Te\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Cr-Te",
"density": 6.289101578533218,
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"formula_full": "Cr10 Te12",
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