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{
"id": "mp-758102",
"created_at": "2022-09-04T14:42:21.347907Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n5.141689 0.000000 0.000000\n0.000000 6.489765 0.000000\n0.000000 0.097621 10.589228\nLi Co Si O\n6 4 4 16\ndirect\n0.427977 0.886724 0.158646 Li\n0.935187 0.376310 0.336411 Li\n0.528025 0.625896 0.421791 Li\n0.572023 0.886724 0.658646 Li\n0.064813 0.376310 0.836411 Li\n0.471975 0.625896 0.921791 Li\n0.423352 0.372227 0.161575 Co\n0.934851 0.888419 0.337014 Co\n0.576648 0.372227 0.661575 Co\n0.065149 0.888419 0.837014 Co\n0.933709 0.632171 0.093467 Si\n0.433852 0.135154 0.411566 Si\n0.066291 0.632171 0.593467 Si\n0.566148 0.135154 0.911566 Si\n0.492418 0.137530 0.059820 O\n0.612522 0.621384 0.095947 O\n0.037915 0.839482 0.168596 O\n0.056951 0.432107 0.164043 O\n0.556345 0.921384 0.344663 O\n0.542406 0.345077 0.338979 O\n0.114798 0.125668 0.386420 O\n0.962291 0.644797 0.442867 O\n0.507582 0.137530 0.559820 O\n0.387478 0.621384 0.595947 O\n0.962085 0.839482 0.668596 O\n0.943049 0.432107 0.664043 O\n0.443655 0.921384 0.844663 O\n0.457594 0.345077 0.838979 O\n0.885202 0.125668 0.886420 O\n0.037709 0.644797 0.942867 O\n",
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],
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"volume": 353.3451012168125,
"volume_molar": 7.092979787946973,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
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"energy": -212.9368956,
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"updated_at": "2021-11-28T01:35:44.383000Z",
"spacegroup": 7
},
{
"id": "mp-752848",
"created_at": "2022-09-04T14:42:21.348770Z",
"structure_string": "Li4 Fe2 Ni3 Sb3 O16\n1.0\n3.030189 5.278602 0.000000\n-3.030189 5.278602 0.000000\n0.000000 0.249585 9.679711\nLi Fe Ni Sb O\n4 2 3 3 16\ndirect\n0.666409 0.666409 0.117440 Li\n0.982623 0.982623 0.012864 Li\n0.989341 0.989341 0.494725 Li\n0.327985 0.327985 0.600071 Li\n0.678059 0.678059 0.489640 Fe\n0.352838 0.352838 0.025152 Fe\n0.829942 0.829942 0.784544 Ni\n0.660796 0.171322 0.286850 Ni\n0.171322 0.660796 0.286850 Ni\n0.831919 0.336738 0.784052 Sb\n0.336738 0.831919 0.784052 Sb\n0.170904 0.170904 0.284071 Sb\n0.848503 0.329928 0.404799 O\n0.511577 0.511577 0.665596 O\n0.662052 0.662052 0.899090 O\n0.001635 0.001635 0.682104 O\n0.999461 0.999461 0.197248 O\n0.329928 0.848503 0.404799 O\n0.962984 0.510377 0.661851 O\n0.510377 0.962984 0.661851 O\n0.155157 0.155157 0.898267 O\n0.837465 0.837465 0.395067 O\n0.476147 0.034957 0.155042 O\n0.034957 0.476147 0.155042 O\n0.333925 0.333925 0.390420 O\n0.678008 0.172314 0.901599 O\n0.481425 0.481425 0.167662 O\n0.172314 0.678008 0.901599 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-Li-Ni-O-Sb",
"density": 5.023623576983972,
"density_atomic": 0.09042260390871208,
"volume": 309.6570856139904,
"volume_molar": 6.659994846067219,
"formula_full": "Li4 Fe2 Ni3 Sb3 O16",
"formula_reduced": "Li4Fe2Ni3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.67425414,
"energy_per_atom": -6.559794790714285,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:48.676000Z",
"spacegroup": 8
},
{
"id": "mp-755210",
"created_at": "2022-09-04T14:42:21.352161Z",
"structure_string": "Y4 Cu2 O7\n1.0\n1.839734 6.115091 0.000000\n-1.839734 6.115091 0.000000\n0.000000 2.781492 7.863384\nY Cu O\n4 2 7\ndirect\n0.644140 0.644140 0.163182 Y\n0.337475 0.337475 0.321033 Y\n0.662525 0.662525 0.678967 Y\n0.355860 0.355860 0.836818 Y\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.251615 0.251615 0.120406 O\n0.500000 0.500000 0.000000 O\n0.011460 0.011460 0.712456 O\n0.722586 0.722586 0.385987 O\n0.277414 0.277414 0.614013 O\n0.988540 0.988540 0.287544 O\n0.748385 0.748385 0.879594 O\n",
"nsites": 13,
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"elements": [
"Y",
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"O"
],
"chemical_system": "Cu-O-Y",
"density": 5.5815879960336,
"density_atomic": 0.07347606899697472,
"volume": 176.92835473459064,
"volume_molar": 8.19605735882244,
"formula_full": "Y4 Cu2 O7",
"formula_reduced": "Y4Cu2O7",
"formula_anonymous": "A2B4C7",
"energy": -108.98667625999998,
"energy_per_atom": -8.38359048153846,
"energy_above_hull": null,
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"energy_uncorrected": -104.17767626,
"band_gap": 1.5678999999999998,
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"total_magnetization": 3.03e-05,
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"updated_at": "2021-11-28T01:35:44.093000Z",
"spacegroup": 12
},
{
"id": "mp-3486",
"created_at": "2022-09-04T14:42:21.353317Z",
"structure_string": "K2 Sn2 Sb2\n1.0\n2.223401 -3.851044 0.000000\n2.223401 3.851044 0.000000\n0.000000 0.000000 13.297940\nK Sn Sb\n2 2 2\ndirect\n0.333333 0.666667 0.999511 K\n0.666667 0.333333 0.499511 K\n0.000000 0.000000 0.296641 Sn\n0.000000 0.000000 0.796641 Sn\n0.333333 0.666667 0.688348 Sb\n0.666667 0.333333 0.188348 Sb\n",
"nsites": 6,
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"elements": [
"K",
"Sn",
"Sb"
],
"chemical_system": "K-Sb-Sn",
"density": 4.077147061866659,
"density_atomic": 0.02634757250475089,
"volume": 227.72496399499815,
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"formula_full": "K2 Sn2 Sb2",
"formula_reduced": "KSnSb",
"formula_anonymous": "ABC",
"energy": -20.88756804,
"energy_per_atom": -3.48126134,
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"updated_at": "2021-11-28T01:35:45.993000Z",
"spacegroup": 186
},
{
"id": "mp-754904",
"created_at": "2022-09-04T14:42:21.364866Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n0.000103 1.538280 -2.514945\n9.834181 2.969637 0.088336\n2.545661 -7.106066 -2.618385\nLi Nb V O\n6 2 4 12\ndirect\n0.416667 0.249999 0.083332 Li\n0.916671 0.750002 0.583341 Li\n0.259022 0.737295 0.255458 Li\n0.759002 0.237331 0.755457 Li\n0.074332 0.262675 0.411213 Li\n0.574318 0.762697 0.911208 Li\n0.666589 0.000056 0.333275 Nb\n0.166714 0.499949 0.833387 Nb\n0.495798 0.503606 0.495254 V\n0.337543 0.996393 0.671414 V\n0.995748 0.003690 0.995241 V\n0.837592 0.496302 0.171430 V\n0.623737 0.884460 0.131983 O\n0.123719 0.384513 0.632016 O\n0.209596 0.615541 0.034681 O\n0.709613 0.115489 0.534647 O\n0.455747 0.380559 0.291925 O\n0.955749 0.880562 0.791927 O\n0.877587 0.619438 0.374736 O\n0.377589 0.119439 0.874742 O\n0.291250 0.874869 0.457336 O\n0.791226 0.374883 0.957333 O\n0.042107 0.125115 0.209331 O\n0.542086 0.625130 0.709332 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.409026391710761,
"density_atomic": 0.10225043423210152,
"volume": 234.71782961353136,
"volume_molar": 5.88959920339326,
"formula_full": "Li6 Nb2 V4 O12",
"formula_reduced": "Li3NbV2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.57059355,
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"spacegroup": 12
},
{
"id": "mp-1226997",
"created_at": "2022-09-04T14:42:21.373152Z",
"structure_string": "Ce4 Pu1\n1.0\n13.277243 -1.604541 0.000000\n13.277243 1.604541 0.000000\n13.083336 0.000000 2.772373\nCe Pu\n4 1\ndirect\n0.602923 0.602923 0.602923 Ce\n0.200821 0.200821 0.200821 Ce\n0.799179 0.799179 0.799179 Ce\n0.397077 0.397077 0.397077 Ce\n0.000000 0.000000 0.000000 Pu\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ce-Pu",
"density": 11.3087689894863,
"density_atomic": 0.042328182927106994,
"volume": 118.12460763105418,
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"formula_full": "Ce4 Pu1",
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"energy": -37.41973505,
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"spacegroup": 166
},
{
"id": "mp-649177",
"created_at": "2022-09-04T14:42:21.375058Z",
"structure_string": "Re4 Te20 O24 F100\n1.0\n18.682572 0.000000 0.000000\n0.000000 9.183991 0.000000\n0.000000 4.291239 13.647150\nRe Te O F\n4 20 24 100\ndirect\n0.537401 0.086949 0.309244 Re\n0.962599 0.086949 0.809244 Re\n0.462599 0.913051 0.690756 Re\n0.037401 0.913051 0.190756 Re\n0.115038 0.951512 0.421553 Te\n0.910443 0.649716 0.345056 Te\n0.340341 0.582371 0.742843 Te\n0.825978 0.821851 0.949653 Te\n0.410443 0.350284 0.154944 Te\n0.075489 0.755823 0.847909 Te\n0.174022 0.178149 0.050347 Te\n0.884962 0.048488 0.578447 Te\n0.159659 0.582371 0.242843 Te\n0.384962 0.951512 0.921553 Te\n0.924511 0.244177 0.152091 Te\n0.325978 0.178149 0.550347 Te\n0.674022 0.821851 0.449653 Te\n0.424511 0.755823 0.347909 Te\n0.659659 0.417629 0.257157 Te\n0.615038 0.048488 0.078447 Te\n0.089557 0.350284 0.654944 Te\n0.589557 0.649716 0.845056 Te\n0.840341 0.417629 0.757157 Te\n0.575489 0.244177 0.652091 Te\n0.079841 0.720041 0.198351 O\n0.974155 0.899533 0.106546 O\n0.107768 0.011140 0.095634 O\n0.025845 0.100467 0.893454 O\n0.107295 0.930554 0.293890 O\n0.994143 0.889068 0.804264 O\n0.579841 0.279959 0.301649 O\n0.525845 0.899533 0.606546 O\n0.474155 0.100467 0.393454 O\n0.892705 0.069446 0.706110 O\n0.005857 0.110932 0.195736 O\n0.523521 0.817925 0.801392 O\n0.476479 0.182075 0.198608 O\n0.607295 0.069446 0.206110 O\n0.976479 0.817925 0.301392 O\n0.892232 0.988860 0.904366 O\n0.420159 0.720041 0.698351 O\n0.392705 0.930554 0.793890 O\n0.494143 0.110932 0.695736 O\n0.023521 0.182075 0.698608 O\n0.505857 0.889068 0.304264 O\n0.607768 0.988860 0.404366 O\n0.392232 0.011140 0.595634 O\n0.920159 0.279959 0.801649 O\n0.581614 0.270536 0.776230 F\n0.817858 0.870444 0.066694 F\n0.750106 0.952338 0.897217 F\n0.833629 0.770003 0.833263 F\n0.671606 0.423888 0.385624 F\n0.262036 0.339967 0.503066 F\n0.682142 0.870444 0.566694 F\n0.724144 0.254618 0.282032 F\n0.850943 0.413467 0.628037 F\n0.764204 0.553936 0.717673 F\n0.597483 0.690953 0.501383 F\n0.861532 0.078199 0.190634 F\n0.167728 0.221745 0.700794 F\n0.138468 0.921801 0.809366 F\n0.224144 0.745382 0.217968 F\n0.070031 0.781593 0.973080 F\n0.013329 0.589193 0.887923 F\n0.652647 0.485598 0.889812 F\n0.275856 0.745382 0.717968 F\n0.347353 0.514402 0.110188 F\n0.832107 0.867441 0.624280 F\n0.486671 0.589193 0.387923 F\n0.250106 0.047662 0.602783 F\n0.171606 0.576112 0.114376 F\n0.166371 0.229997 0.166737 F\n0.415800 0.392109 0.275482 F\n0.403932 0.312121 0.034236 F\n0.918386 0.270536 0.276230 F\n0.513329 0.410807 0.612077 F\n0.595460 0.580137 0.232593 F\n0.847353 0.485598 0.389812 F\n0.096068 0.312121 0.534236 F\n0.167893 0.132559 0.375720 F\n0.775856 0.254618 0.782032 F\n0.328394 0.576112 0.614376 F\n0.063669 0.770219 0.476549 F\n0.666371 0.770003 0.333263 F\n0.969487 0.932545 0.596580 F\n0.378565 0.969644 0.048233 F\n0.121435 0.969644 0.548233 F\n0.846871 0.375980 0.110390 F\n0.317858 0.129556 0.433306 F\n0.332272 0.221745 0.200794 F\n0.903932 0.687879 0.465764 F\n0.361532 0.921801 0.309366 F\n0.649057 0.413467 0.128037 F\n0.737964 0.660033 0.496934 F\n0.878565 0.030356 0.451767 F\n0.404540 0.419863 0.767407 F\n0.402517 0.309047 0.498617 F\n0.084200 0.392109 0.775482 F\n0.081614 0.729464 0.723770 F\n0.570031 0.218407 0.526920 F\n0.488074 0.481313 0.110030 F\n0.149057 0.586533 0.371963 F\n0.095460 0.419863 0.267407 F\n0.621435 0.030356 0.951767 F\n0.929969 0.218407 0.026920 F\n0.152647 0.514402 0.610188 F\n0.350943 0.586533 0.871963 F\n0.469487 0.067455 0.903420 F\n0.735796 0.553936 0.217673 F\n0.749894 0.952338 0.397217 F\n0.249894 0.047662 0.102783 F\n0.986671 0.410807 0.112077 F\n0.332107 0.132559 0.875720 F\n0.667893 0.867441 0.124280 F\n0.429969 0.781593 0.473080 F\n0.298478 0.842504 0.943911 F\n0.097483 0.309047 0.998617 F\n0.030513 0.067455 0.403420 F\n0.798478 0.157496 0.556089 F\n0.902517 0.690953 0.001383 F\n0.333629 0.229997 0.666737 F\n0.530513 0.932545 0.096580 F\n0.563669 0.229781 0.023451 F\n0.596068 0.687879 0.965764 F\n0.346871 0.624020 0.389610 F\n0.418386 0.729464 0.223770 F\n0.011926 0.481313 0.610030 F\n0.667728 0.778255 0.799206 F\n0.264204 0.446064 0.782327 F\n0.915800 0.607891 0.224518 F\n0.511926 0.518687 0.889970 F\n0.701522 0.157496 0.056089 F\n0.832272 0.778255 0.299206 F\n0.584200 0.607891 0.724518 F\n0.153129 0.624020 0.889610 F\n0.237964 0.339967 0.003066 F\n0.904540 0.580137 0.732593 F\n0.638468 0.078199 0.690634 F\n0.653129 0.375980 0.610390 F\n0.436331 0.770219 0.976549 F\n0.762036 0.660033 0.996934 F\n0.201522 0.842504 0.443911 F\n0.235796 0.446064 0.282327 F\n0.988074 0.518687 0.389970 F\n0.828394 0.423888 0.885624 F\n0.936331 0.229781 0.523451 F\n0.182142 0.129556 0.933306 F\n",
"nsites": 148,
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"elements": [
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"F"
],
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"volume": 2341.5858182478814,
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"formula_full": "Re4 Te20 O24 F100",
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"energy": -751.6262367100001,
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"updated_at": "2021-11-28T01:35:42.723000Z",
"spacegroup": 14
},
{
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