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{
"id": "mp-1043192",
"created_at": "2022-09-04T14:43:16.480117Z",
"structure_string": "Ca4 Cr4 Ge8 O24\n1.0\n9.427154 0.000000 0.000000\n0.000000 5.313112 0.000000\n0.000000 2.643132 10.058591\nCa Cr Ge O\n4 4 8 24\ndirect\n0.551012 0.194580 0.283033 Ca\n0.051012 0.305420 0.716967 Ca\n0.448988 0.805420 0.716967 Ca\n0.948988 0.694580 0.283033 Ca\n0.341655 0.747948 0.228803 Cr\n0.841655 0.752052 0.771197 Cr\n0.658345 0.252052 0.771197 Cr\n0.158345 0.247948 0.228803 Cr\n0.652002 0.787963 0.050425 Ge\n0.152002 0.712037 0.949575 Ge\n0.347998 0.212037 0.949575 Ge\n0.847998 0.287963 0.050425 Ge\n0.648314 0.601936 0.491425 Ge\n0.148314 0.898064 0.508575 Ge\n0.351686 0.398064 0.508575 Ge\n0.851686 0.101936 0.491425 Ge\n0.750349 0.912017 0.401510 O\n0.250349 0.587983 0.598490 O\n0.249651 0.087983 0.598490 O\n0.749651 0.412017 0.401510 O\n0.692185 0.083421 0.102785 O\n0.192185 0.416579 0.897215 O\n0.307815 0.916579 0.897215 O\n0.807815 0.583421 0.102785 O\n0.021213 0.237343 0.432333 O\n0.521213 0.262657 0.567667 O\n0.978787 0.762657 0.567667 O\n0.478787 0.737343 0.432333 O\n0.980888 0.120061 0.150780 O\n0.480888 0.379939 0.849220 O\n0.019112 0.879939 0.849220 O\n0.519112 0.620061 0.150780 O\n0.634426 0.871588 0.877552 O\n0.134426 0.628412 0.122448 O\n0.365574 0.128412 0.122448 O\n0.865574 0.371588 0.877552 O\n0.675486 0.630103 0.657270 O\n0.175486 0.869897 0.342730 O\n0.324514 0.369897 0.342730 O\n0.824514 0.130103 0.657270 O\n",
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{
"id": "mp-1214595",
"created_at": "2022-09-04T14:43:14.314762Z",
"structure_string": "Ba5 Tm8 Ni4 O21\n1.0\n-6.831191 6.831191 2.842512\n6.831191 -6.831191 2.842512\n6.831191 6.831191 -2.842512\nBa Tm Ni O\n5 8 4 21\ndirect\n0.138405 0.461404 0.599809 Ba\n0.861595 0.538596 0.400191 Ba\n0.538596 0.138405 0.677001 Ba\n0.461404 0.861595 0.322999 Ba\n0.000000 0.000000 0.000000 Ba\n0.411042 0.357543 0.768585 Tm\n0.588958 0.642457 0.231415 Tm\n0.642457 0.411042 0.053499 Tm\n0.357543 0.588958 0.946501 Tm\n0.250169 0.167004 0.417173 Tm\n0.749831 0.832996 0.582827 Tm\n0.832996 0.250169 0.083165 Tm\n0.167004 0.749831 0.916835 Tm\n0.040665 0.243009 0.283674 Ni\n0.959335 0.756991 0.716326 Ni\n0.756991 0.040665 0.797656 Ni\n0.243009 0.959335 0.202344 Ni\n0.429141 0.299460 0.226219 O\n0.570859 0.700540 0.773781 O\n0.073240 0.202921 0.773781 O\n0.202921 0.429141 0.129681 O\n0.926760 0.797079 0.226219 O\n0.797079 0.570859 0.870319 O\n0.299460 0.073240 0.870319 O\n0.700540 0.926760 0.129681 O\n0.395625 0.504483 0.404747 O\n0.604375 0.495517 0.595253 O\n0.099736 0.990877 0.595253 O\n0.990877 0.395625 0.891141 O\n0.900264 0.009123 0.404747 O\n0.009123 0.604375 0.108859 O\n0.504483 0.099736 0.108859 O\n0.495517 0.900264 0.891141 O\n0.500000 0.500000 0.000000 O\n0.366874 0.039869 0.406744 O\n0.633126 0.960131 0.593256 O\n0.960131 0.366874 0.327005 O\n0.039869 0.633126 0.672995 O\n",
"nsites": 38,
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"elements": [
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"O"
],
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"density_atomic": 0.07161903116678824,
"volume": 530.5852282685119,
"volume_molar": 8.408576131078183,
"formula_full": "Ba5 Tm8 Ni4 O21",
"formula_reduced": "Ba5Tm8Ni4O21",
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"energy": -292.74909415,
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"spacegroup": 87
},
{
"id": "mp-1221159",
"created_at": "2022-09-04T14:43:14.911003Z",
"structure_string": "Na4 Mg12 Si16 O48\n1.0\n18.430041 0.000000 0.000000\n0.000000 5.286342 0.000000\n0.000000 2.206433 9.630060\nNa Mg Si O\n4 12 16 48\ndirect\n0.249468 0.943712 0.271611 Na\n0.749468 0.056288 0.728389 Na\n0.976649 0.520184 0.743191 Na\n0.476649 0.479816 0.256809 Na\n0.067180 0.013143 0.750499 Mg\n0.567180 0.986857 0.249501 Mg\n0.929985 0.986723 0.249478 Mg\n0.429985 0.013277 0.750522 Mg\n0.248056 0.013375 0.751372 Mg\n0.748056 0.986625 0.248628 Mg\n0.148029 0.513280 0.749455 Mg\n0.648029 0.486720 0.250545 Mg\n0.846996 0.487472 0.249230 Mg\n0.346996 0.512528 0.750770 Mg\n0.008696 0.487919 0.246063 Mg\n0.508696 0.512081 0.753937 Mg\n0.581991 0.204832 0.547239 Si\n0.081991 0.795168 0.452761 Si\n0.420898 0.797407 0.459716 Si\n0.920898 0.202593 0.540284 Si\n0.079433 0.232231 0.044033 Si\n0.579433 0.767769 0.955967 Si\n0.921301 0.776249 0.959553 Si\n0.421301 0.223751 0.040447 Si\n0.164195 0.741445 0.032223 Si\n0.664195 0.258555 0.967777 Si\n0.833719 0.267079 0.970650 Si\n0.333719 0.732921 0.029350 Si\n0.665540 0.710810 0.531048 Si\n0.165540 0.289190 0.468952 Si\n0.333716 0.290321 0.471848 Si\n0.833716 0.709679 0.528152 Si\n0.750148 0.741035 0.585657 O\n0.250148 0.258965 0.414343 O\n0.748340 0.373194 0.316629 O\n0.248340 0.626806 0.683371 O\n0.616997 0.905280 0.605356 O\n0.116997 0.094720 0.394644 O\n0.381452 0.087358 0.403989 O\n0.881452 0.912642 0.596011 O\n0.131594 0.971606 0.102705 O\n0.631594 0.028394 0.897295 O\n0.868088 0.034843 0.904785 O\n0.368088 0.965157 0.095215 O\n0.161346 0.814147 0.864682 O\n0.661346 0.185853 0.135318 O\n0.837420 0.186880 0.138469 O\n0.337420 0.813120 0.861531 O\n0.078244 0.289751 0.876104 O\n0.578244 0.710249 0.123896 O\n0.924654 0.705587 0.131476 O\n0.424654 0.294413 0.868524 O\n0.119932 0.474727 0.102676 O\n0.619932 0.525273 0.897324 O\n0.875450 0.540390 0.907367 O\n0.375450 0.459610 0.092633 O\n0.510127 0.242687 0.635495 O\n0.010127 0.757313 0.364505 O\n0.496306 0.782441 0.384995 O\n0.996306 0.217559 0.615005 O\n0.004101 0.216856 0.129289 O\n0.504101 0.783144 0.870711 O\n0.998502 0.804450 0.887453 O\n0.498502 0.195550 0.112547 O\n0.578443 0.262260 0.379143 O\n0.078443 0.737740 0.620857 O\n0.425020 0.729345 0.631433 O\n0.925020 0.270655 0.368567 O\n0.643018 0.406864 0.595465 O\n0.143018 0.593136 0.404535 O\n0.361081 0.590569 0.411015 O\n0.861081 0.409431 0.588985 O\n0.248235 0.394837 0.816683 O\n0.748235 0.605163 0.183317 O\n0.249274 0.707820 0.089673 O\n0.749274 0.292180 0.910327 O\n0.661129 0.791813 0.363735 O\n0.161129 0.208187 0.636265 O\n0.338346 0.209959 0.639411 O\n0.838346 0.790041 0.360589 O\n",
"nsites": 80,
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"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.833469619821839,
"density_atomic": 0.08526669627565117,
"volume": 938.2326687241999,
"volume_molar": 7.062711495859477,
"formula_full": "Na4 Mg12 Si16 O48",
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"energy": -583.65126279,
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"spacegroup": 4
},
{
"id": "mp-1227311",
"created_at": "2022-09-04T14:43:11.746661Z",
"structure_string": "Ba1 Sr1 O2\n1.0\n6.353477 -1.910581 0.000000\n6.353477 1.910581 0.000000\n5.778938 0.000000 3.258968\nBa Sr O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.244499 0.244499 0.244499 O\n0.755501 0.755501 0.755501 O\n",
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],
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"volume": 79.12013295953679,
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"formula_full": "Ba1 Sr1 O2",
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"formula_anonymous": "ABC2",
"energy": -25.20115144,
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"spacegroup": 166
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{
"id": "mp-1178040",
"created_at": "2022-09-04T14:43:11.119744Z",
"structure_string": "Li8 Cr12 Cu8 O48\n1.0\n8.826813 0.000000 0.000000\n0.000000 8.948339 0.000000\n0.000000 0.000000 13.492637\nLi Cr Cu O\n8 12 8 48\ndirect\n0.270291 0.228451 0.190871 Li\n0.770291 0.771549 0.190871 Li\n0.770291 0.271549 0.309129 Li\n0.270291 0.728451 0.309129 Li\n0.729709 0.271549 0.690871 Li\n0.229709 0.728451 0.690871 Li\n0.229709 0.228451 0.809129 Li\n0.729709 0.771549 0.809129 Li\n0.250000 0.463289 0.000000 Cr\n0.750000 0.536711 0.000000 Cr\n0.608810 0.096646 0.141772 Cr\n0.108810 0.903354 0.141772 Cr\n0.108810 0.403354 0.358228 Cr\n0.608810 0.596646 0.358228 Cr\n0.750000 0.036711 0.500000 Cr\n0.250000 0.963289 0.500000 Cr\n0.391190 0.403354 0.641772 Cr\n0.891190 0.596646 0.641772 Cr\n0.891190 0.096646 0.858228 Cr\n0.391190 0.903354 0.858228 Cr\n0.966066 0.251335 0.111715 Cu\n0.466066 0.748665 0.111715 Cu\n0.466066 0.248665 0.388285 Cu\n0.966066 0.751335 0.388285 Cu\n0.033934 0.248665 0.611715 Cu\n0.533934 0.751335 0.611715 Cu\n0.533934 0.251335 0.888285 Cu\n0.033934 0.748665 0.888285 Cu\n0.572654 0.136345 0.026321 O\n0.072654 0.863655 0.026321 O\n0.372043 0.567589 0.061888 O\n0.872043 0.432411 0.061888 O\n0.163114 0.353390 0.084969 O\n0.663114 0.646610 0.084969 O\n0.104640 0.092220 0.158350 O\n0.604640 0.907780 0.158350 O\n0.779439 0.169200 0.175561 O\n0.279439 0.830800 0.175561 O\n0.476911 0.170018 0.213262 O\n0.976911 0.829982 0.213262 O\n0.976911 0.329982 0.286738 O\n0.476911 0.670018 0.286738 O\n0.779439 0.669200 0.324439 O\n0.279439 0.330800 0.324439 O\n0.604640 0.407780 0.341650 O\n0.104640 0.592220 0.341650 O\n0.663114 0.146610 0.415031 O\n0.163114 0.853390 0.415031 O\n0.372043 0.067589 0.438112 O\n0.872043 0.932411 0.438112 O\n0.572654 0.636345 0.473679 O\n0.072654 0.363655 0.473679 O\n0.427346 0.363655 0.526321 O\n0.927346 0.636345 0.526321 O\n0.127957 0.067589 0.561888 O\n0.627957 0.932411 0.561888 O\n0.836886 0.146610 0.584969 O\n0.336886 0.853390 0.584969 O\n0.895360 0.407780 0.658350 O\n0.395360 0.592220 0.658350 O\n0.220561 0.330800 0.675561 O\n0.720561 0.669200 0.675561 O\n0.523089 0.329982 0.713262 O\n0.023089 0.670018 0.713262 O\n0.023089 0.170018 0.786738 O\n0.523089 0.829982 0.786738 O\n0.720561 0.169200 0.824439 O\n0.220561 0.830800 0.824439 O\n0.395360 0.092220 0.841650 O\n0.895360 0.907780 0.841650 O\n0.336886 0.353390 0.915031 O\n0.836886 0.646610 0.915031 O\n0.627957 0.432411 0.938112 O\n0.127957 0.567589 0.938112 O\n0.927346 0.136345 0.973679 O\n0.427346 0.863655 0.973679 O\n",
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],
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"volume": 1065.7201838092494,
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"formula_full": "Li8 Cr12 Cu8 O48",
"formula_reduced": "Li2Cr3(CuO6)2",
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{
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"structure_string": "V30 As6 O105\n1.0\n-8.599632 8.599632 8.599632\n8.599632 -8.599632 8.599632\n8.599632 8.599632 -8.599632\nV As O\n30 6 105\ndirect\n0.295471 0.000000 0.514851 V\n0.000000 0.295471 0.514851 V\n0.704529 0.704529 0.219379 V\n0.704529 0.219379 0.704529 V\n0.000000 0.514851 0.295471 V\n0.295471 0.514851 0.000000 V\n0.514851 0.000000 0.295471 V\n0.219379 0.704529 0.704529 V\n0.514851 0.295471 0.000000 V\n0.485149 0.780621 0.485149 V\n0.780621 0.485149 0.485149 V\n0.485149 0.485149 0.780621 V\n0.525096 0.217220 0.525096 V\n0.782780 0.307876 0.307876 V\n0.692124 0.474904 0.000000 V\n0.474904 0.692124 0.000000 V\n0.217220 0.525096 0.525096 V\n0.307876 0.782780 0.307876 V\n0.474904 0.000000 0.692124 V\n0.307876 0.307876 0.782780 V\n0.525096 0.525096 0.217220 V\n0.692124 0.000000 0.474904 V\n0.000000 0.692124 0.474904 V\n0.000000 0.474904 0.692124 V\n0.339247 0.000000 0.339247 V\n0.000000 0.339247 0.339247 V\n0.660753 0.660753 0.000000 V\n0.660753 0.000000 0.660753 V\n0.339247 0.339247 0.000000 V\n0.000000 0.660753 0.660753 V\n0.500000 0.250000 0.750000 As\n0.750000 0.250000 0.500000 As\n0.750000 0.500000 0.250000 As\n0.500000 0.750000 0.250000 As\n0.250000 0.500000 0.750000 As\n0.250000 0.750000 0.500000 As\n0.182635 0.000000 0.492613 O\n0.000000 0.182635 0.492613 O\n0.817365 0.817365 0.309978 O\n0.817365 0.309978 0.817365 O\n0.000000 0.492613 0.182635 O\n0.182635 0.492613 0.000000 O\n0.492613 0.000000 0.182635 O\n0.309978 0.817365 0.817365 O\n0.492613 0.182635 0.000000 O\n0.507387 0.690022 0.507387 O\n0.690022 0.507387 0.507387 O\n0.507387 0.507387 0.690022 O\n0.245621 0.000000 0.245621 O\n0.000000 0.245621 0.245621 O\n0.754379 0.754379 0.000000 O\n0.754379 0.000000 0.754379 O\n0.245621 0.245621 0.000000 O\n0.000000 0.754379 0.754379 O\n0.523036 0.323564 0.523036 O\n0.676436 0.199472 0.199472 O\n0.800528 0.476964 0.000000 O\n0.476964 0.800528 0.000000 O\n0.323564 0.523036 0.523036 O\n0.199472 0.676436 0.199472 O\n0.476964 0.000000 0.800528 O\n0.199472 0.199472 0.676436 O\n0.523036 0.523036 0.323564 O\n0.800528 0.000000 0.476964 O\n0.000000 0.800528 0.476964 O\n0.000000 0.476964 0.800528 O\n0.414863 0.108168 0.683228 O\n0.891832 0.306694 0.575060 O\n0.693306 0.585137 0.268366 O\n0.585137 0.693306 0.268366 O\n0.108168 0.414863 0.683228 O\n0.306694 0.891832 0.575060 O\n0.585137 0.268366 0.693306 O\n0.108168 0.683228 0.414863 O\n0.306694 0.575060 0.891832 O\n0.414863 0.683228 0.108168 O\n0.891832 0.575060 0.306694 O\n0.693306 0.268366 0.585137 O\n0.575060 0.891832 0.306694 O\n0.268366 0.693306 0.585137 O\n0.683228 0.414863 0.108168 O\n0.575060 0.306694 0.891832 O\n0.268366 0.585137 0.693306 O\n0.683228 0.108168 0.414863 O\n0.424940 0.731634 0.316772 O\n0.731634 0.316772 0.424940 O\n0.316772 0.424940 0.731634 O\n0.424940 0.316772 0.731634 O\n0.731634 0.424940 0.316772 O\n0.316772 0.731634 0.424940 O\n0.481230 0.106066 0.377381 O\n0.893934 0.375164 0.271315 O\n0.624836 0.518770 0.896150 O\n0.518770 0.624836 0.896150 O\n0.106066 0.481230 0.377381 O\n0.375164 0.893934 0.271315 O\n0.518770 0.896150 0.624836 O\n0.106066 0.377381 0.481230 O\n0.375164 0.271315 0.893934 O\n0.481230 0.377381 0.106066 O\n0.893934 0.271315 0.375164 O\n0.624836 0.896150 0.518770 O\n0.271315 0.893934 0.375164 O\n0.896150 0.624836 0.518770 O\n0.377381 0.481230 0.106066 O\n0.271315 0.375164 0.893934 O\n0.896150 0.518770 0.624836 O\n0.377381 0.106066 0.481230 O\n0.728685 0.103850 0.622619 O\n0.103850 0.622619 0.728685 O\n0.622619 0.728685 0.103850 O\n0.728685 0.622619 0.103850 O\n0.103850 0.728685 0.622619 O\n0.622619 0.103850 0.728685 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.471235 0.277524 0.277524 O\n0.722476 0.193711 0.000000 O\n0.806289 0.528765 0.806289 O\n0.528765 0.806289 0.806289 O\n0.277524 0.471235 0.277524 O\n0.193711 0.722476 0.000000 O\n0.277524 0.277524 0.471235 O\n0.193711 0.000000 0.722476 O\n0.722476 0.000000 0.193711 O\n0.806289 0.806289 0.528765 O\n0.000000 0.722476 0.193711 O\n0.000000 0.193711 0.722476 O\n0.464948 0.345252 0.345252 O\n0.654748 0.119696 0.000000 O\n0.880304 0.535052 0.880304 O\n0.535052 0.880304 0.880304 O\n0.345252 0.464948 0.345252 O\n0.119696 0.654748 0.000000 O\n0.345252 0.345252 0.464948 O\n0.119696 0.000000 0.654748 O\n0.654748 0.000000 0.119696 O\n0.880304 0.880304 0.535052 O\n0.000000 0.654748 0.119696 O\n0.000000 0.119696 0.654748 O\n",
"nsites": 141,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 2.3875856747842037,
"density_atomic": 0.05542676352958302,
"volume": 2543.8974066155574,
"volume_molar": 10.865041320310526,
"formula_full": "V30 As6 O105",
"formula_reduced": "V10As2O35",
"formula_anonymous": "A2B10C35",
"energy": -1019.34443801,
"energy_per_atom": -7.229393177375886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.43943801,
"band_gap": 1.3841,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 49.1006609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.100000Z",
"spacegroup": 217
}
]
}