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{
"id": "mp-1016833",
"created_at": "2022-09-04T14:42:19.958304Z",
"structure_string": "Ca1 Rh1 O3\n1.0\n3.954209 0.000000 0.000000\n0.000000 3.954209 0.000000\n0.000000 0.000000 3.954209\nCa Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ca1 Rh1 O3",
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{
"id": "mp-1205763",
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"structure_string": "Dy3 Mg3 Ga3\n1.0\n3.653660 -6.328326 0.000000\n3.653660 6.328326 0.000000\n0.000000 0.000000 4.415753\nDy Mg Ga\n3 3 3\ndirect\n0.579151 0.000000 0.000000 Dy\n0.000000 0.579151 0.000000 Dy\n0.420849 0.420849 0.000000 Dy\n0.245131 0.000000 0.500000 Mg\n0.000000 0.245131 0.500000 Mg\n0.754869 0.754869 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"formula_full": "Dy3 Mg3 Ga3",
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},
{
"id": "mp-772869",
"created_at": "2022-09-04T14:42:19.994717Z",
"structure_string": "Ta14 In2 O38\n1.0\n3.125281 -5.413145 0.000000\n3.125281 5.413145 0.000000\n0.000000 0.000000 20.208853\nTa In O\n14 2 38\ndirect\n0.693809 0.028496 0.155607 Ta\n0.693809 0.028496 0.344393 Ta\n0.971504 0.306191 0.655607 Ta\n0.971504 0.306191 0.844393 Ta\n0.693809 0.665314 0.844393 Ta\n0.693809 0.665314 0.655607 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.971504 0.665314 0.155607 Ta\n0.971504 0.665314 0.344393 Ta\n0.334686 0.306191 0.155607 Ta\n0.334686 0.306191 0.344393 Ta\n0.334686 0.028496 0.844393 Ta\n0.334686 0.028496 0.655607 Ta\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.500000 In\n0.332744 0.419548 0.652913 O\n0.332744 0.419548 0.847087 O\n0.372388 0.291951 0.250000 O\n0.580452 0.667256 0.347087 O\n0.580452 0.667256 0.152913 O\n0.372388 0.080437 0.750000 O\n0.332744 0.913196 0.152913 O\n0.332744 0.913196 0.347087 O\n0.708049 0.627612 0.750000 O\n0.666667 0.333333 0.134871 O\n0.666667 0.333333 0.865129 O\n0.666667 0.333333 0.634871 O\n0.666667 0.333333 0.365129 O\n0.919563 0.627612 0.250000 O\n0.580452 0.913196 0.652913 O\n0.580452 0.913196 0.847087 O\n0.708049 0.080437 0.250000 O\n0.761212 0.057623 0.054987 O\n0.761212 0.057623 0.445013 O\n0.086804 0.667256 0.847087 O\n0.086804 0.667256 0.652913 O\n0.919563 0.291951 0.750000 O\n0.942377 0.238788 0.945013 O\n0.942377 0.238788 0.554987 O\n0.086804 0.419548 0.152913 O\n0.086804 0.419548 0.347087 O\n0.761212 0.703589 0.554987 O\n0.761212 0.703589 0.945013 O\n0.000000 0.000000 0.335842 O\n0.000000 0.000000 0.835842 O\n0.000000 0.000000 0.664158 O\n0.000000 0.000000 0.164158 O\n0.942377 0.703589 0.054987 O\n0.942377 0.703589 0.445013 O\n0.296411 0.238788 0.054987 O\n0.296411 0.238788 0.445013 O\n0.296411 0.057623 0.554987 O\n0.296411 0.057623 0.945013 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 8.186201880229827,
"density_atomic": 0.07897386028918872,
"volume": 683.7705514490651,
"volume_molar": 7.62548612660943,
"formula_full": "Ta14 In2 O38",
"formula_reduced": "Ta7InO19",
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"energy": -531.34439902,
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"updated_at": "2021-11-28T01:35:46.219000Z",
"spacegroup": 188
},
{
"id": "mp-759154",
"created_at": "2022-09-04T14:45:54.784060Z",
"structure_string": "Li5 Mn4 P4 O16 F1\n1.0\n-5.579916 5.579916 2.640017\n5.579916 -5.579916 2.640017\n5.579916 5.579916 -2.640017\nLi Mn P O F\n5 4 4 16 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.114608 0.443916 0.454769 Li\n0.340161 0.885392 0.329308 Li\n0.556084 0.010853 0.670692 Li\n0.989147 0.659839 0.545231 Li\n0.882644 0.166569 0.047845 Mn\n0.833431 0.881276 0.716074 Mn\n0.165201 0.117356 0.283926 Mn\n0.118724 0.834799 0.952155 Mn\n0.620214 0.785045 0.345375 P\n0.725161 0.379786 0.164831 P\n0.214955 0.560330 0.835169 P\n0.439670 0.274839 0.654625 P\n0.372273 0.501318 0.199942 O\n0.837468 0.041675 0.272736 O\n0.207128 0.663652 0.994899 O\n0.336348 0.331248 0.543476 O\n0.503872 0.823402 0.449274 O\n0.945402 0.496127 0.319529 O\n0.827669 0.627727 0.129046 O\n0.435268 0.162532 0.204207 O\n0.958325 0.231062 0.795793 O\n0.498682 0.698623 0.870954 O\n0.176598 0.625873 0.680471 O\n0.374127 0.054598 0.550726 O\n0.787771 0.792872 0.456524 O\n0.668752 0.212229 0.005101 O\n0.768938 0.564732 0.727264 O\n0.301377 0.172331 0.800058 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.299643300325028,
"density_atomic": 0.09124292890062972,
"volume": 328.79260191956587,
"volume_molar": 6.600117765354239,
"formula_full": "Li5 Mn4 P4 O16 F1",
"formula_reduced": "Li5Mn4P4O16F",
"formula_anonymous": "AB4C4D5E16",
"energy": -226.70895178,
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"updated_at": "2021-11-28T01:37:12.900000Z",
"spacegroup": 82
},
{
"id": "mp-1179422",
"created_at": "2022-09-04T14:45:54.754848Z",
"structure_string": "Si20 H20 O30\n1.0\n8.500091 0.000000 0.000000\n-3.220951 -9.850703 0.000000\n-3.195003 0.655718 -12.102149\nSi H O\n20 20 30\ndirect\n0.899567 0.137797 0.122397 Si\n0.091867 0.369961 0.399051 Si\n0.184549 0.877301 0.923364 Si\n0.865106 0.585869 0.521280 Si\n0.037324 0.911577 0.255223 Si\n0.289167 0.584907 0.258002 Si\n0.949173 0.081851 0.755627 Si\n0.663317 0.410451 0.715806 Si\n0.439134 0.982083 0.190090 Si\n0.680873 0.494034 0.334022 Si\n0.560030 0.006770 0.806115 Si\n0.310972 0.489808 0.703847 Si\n0.610799 0.195962 0.447666 Si\n0.460063 0.235201 0.055736 Si\n0.377640 0.787789 0.552011 Si\n0.511929 0.702741 0.954581 Si\n0.224714 0.069947 0.495978 Si\n0.196536 0.416325 0.021840 Si\n0.777875 0.866805 0.538439 Si\n0.862348 0.632957 0.949333 Si\n0.963533 0.972418 0.928972 H\n0.577031 0.542081 0.559744 H\n0.252867 0.804397 0.255260 H\n0.596123 0.666796 0.237033 H\n0.192113 0.107864 0.162523 H\n0.411780 0.329630 0.309739 H\n0.683195 0.827864 0.839567 H\n0.549384 0.683504 0.685339 H\n0.950906 0.218709 0.954091 H\n0.325948 0.302151 0.472589 H\n0.856756 0.295588 0.226375 H\n0.200902 0.800082 0.752851 H\n0.836085 0.984903 0.473822 H\n0.897082 0.522794 0.018933 H\n0.981231 0.858747 0.708605 H\n0.935598 0.640225 0.787805 H\n0.695218 0.066754 0.338775 H\n0.815350 0.522998 0.192554 H\n0.333234 0.966384 0.635849 H\n0.264962 0.526381 0.879820 H\n0.073928 0.072047 0.178310 O\n0.261951 0.465679 0.354980 O\n0.043697 0.998665 0.881992 O\n0.672015 0.504223 0.585727 O\n0.250831 0.901519 0.243307 O\n0.543565 0.586925 0.275212 O\n0.755982 0.047500 0.780391 O\n0.489888 0.440134 0.730956 O\n0.372402 0.120287 0.143125 O\n0.532947 0.341776 0.346588 O\n0.583856 0.837980 0.859913 O\n0.428348 0.654179 0.644526 O\n0.419314 0.129849 0.467767 O\n0.354323 0.343365 0.056595 O\n0.579536 0.843288 0.535751 O\n0.686593 0.652224 0.962068 O\n0.010756 0.254363 0.029863 O\n0.204057 0.254337 0.464937 O\n0.026161 0.771186 0.975535 O\n0.815053 0.734997 0.499584 O\n0.948099 0.253469 0.236339 O\n0.106452 0.797428 0.785492 O\n0.090106 0.989932 0.379293 O\n0.208016 0.488911 0.141941 O\n0.890342 0.905875 0.673244 O\n0.830771 0.590985 0.812598 O\n0.585733 0.084194 0.329367 O\n0.751255 0.450384 0.231083 O\n0.411399 0.909787 0.671667 O\n0.354324 0.581904 0.838946 O\n",
"nsites": 70,
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"elements": [
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],
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"density": 1.740040272723772,
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"volume": 1013.3355899518165,
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"formula_full": "Si20 H20 O30",
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"energy": -434.84443762,
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"spacegroup": 1
},
{
"id": "mp-1184311",
"created_at": "2022-09-04T14:45:54.759538Z",
"structure_string": "Fe3 Cu1\n1.0\n-1.810074 1.810074 3.606063\n1.810074 -1.810074 3.606063\n1.810074 1.810074 -3.606063\nFe Cu\n3 1\ndirect\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n",
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"volume": 47.25915602481296,
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"formula_full": "Fe3 Cu1",
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"energy": -28.98017075,
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"spacegroup": 139
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{
"id": "mp-9416",
"created_at": "2022-09-04T14:45:54.795821Z",
"structure_string": "La2 Cu4 O8\n1.0\n-2.961434 2.961434 4.908582\n2.961434 -2.961434 4.908582\n2.961434 2.961434 -4.908582\nLa Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 La\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.875000 0.625000 0.250000 Cu\n0.728025 0.305475 0.132595 O\n0.172880 0.595430 0.867405 O\n0.021975 0.944525 0.367405 O\n0.577120 0.654570 0.632595 O\n0.055475 0.422880 0.077450 O\n0.345430 0.978025 0.922550 O\n0.404570 0.271975 0.577450 O\n0.694525 0.827120 0.422550 O\n",
"nsites": 14,
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"elements": [
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"density": 6.36453071479088,
"density_atomic": 0.08130324460405311,
"volume": 172.19484988797205,
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"formula_full": "La2 Cu4 O8",
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"formula_anonymous": "AB2C4",
"energy": -94.47527126,
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"updated_at": "2021-11-28T01:37:11.061000Z",
"spacegroup": 88
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{
"id": "mp-754582",
"created_at": "2022-09-04T14:45:54.788850Z",
"structure_string": "Li10 Nb4 Fe6 O20\n1.0\n5.330266 0.230716 0.080152\n-2.792210 2.260846 7.128528\n2.112676 -10.301809 0.450493\nLi Nb Fe O\n10 4 6 20\ndirect\n0.500107 0.500335 0.499952 Li\n0.499602 0.499687 0.000000 Li\n0.228020 0.398638 0.242418 Li\n0.227491 0.398832 0.742664 Li\n0.772677 0.601274 0.757336 Li\n0.772023 0.601321 0.257612 Li\n0.397313 0.796417 0.746583 Li\n0.397081 0.796657 0.246856 Li\n0.602835 0.203289 0.253107 Li\n0.602533 0.203573 0.753455 Li\n0.105568 0.687888 0.490496 Nb\n0.105975 0.688946 0.990963 Nb\n0.893759 0.311078 0.509139 Nb\n0.894232 0.311887 0.009426 Nb\n0.000159 0.000023 0.250095 Fe\n0.693981 0.895831 0.501250 Fe\n0.306175 0.104211 0.998725 Fe\n0.000164 0.000035 0.749960 Fe\n0.693131 0.894142 0.000987 Fe\n0.306859 0.105779 0.499015 Fe\n0.049257 0.839416 0.877934 O\n0.050470 0.839977 0.378325 O\n0.949433 0.159678 0.121508 O\n0.950801 0.160632 0.622065 O\n0.335225 0.938977 0.616347 O\n0.336369 0.940010 0.116966 O\n0.663740 0.060069 0.383061 O\n0.664742 0.060987 0.883406 O\n0.156417 0.545823 0.618608 O\n0.157092 0.545894 0.118752 O\n0.842958 0.453877 0.381118 O\n0.843461 0.454225 0.881435 O\n0.217939 0.244903 0.381451 O\n0.218012 0.245084 0.881433 O\n0.782054 0.754993 0.618530 O\n0.782308 0.755264 0.118808 O\n0.422061 0.647125 0.378931 O\n0.422153 0.648022 0.879023 O\n0.577897 0.352378 0.621174 O\n0.577926 0.352820 0.121089 O\n",
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"formula_full": "Li10 Nb4 Fe6 O20",
"formula_reduced": "Li5Nb2Fe3O10",
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"energy": -300.88234932,
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},
{
"id": "mp-1017036",
"created_at": "2022-09-04T14:45:54.835226Z",
"structure_string": "Mg12 Bi2 W2\n1.0\n5.107200 0.000000 0.000000\n0.000000 6.242887 0.000000\n0.000000 0.000000 10.638192\nMg Bi W\n12 2 2\ndirect\n0.000000 0.241401 0.080646 Mg\n0.000000 0.758599 0.080646 Mg\n0.000000 0.500000 0.834448 Mg\n0.500000 0.236800 0.914027 Mg\n0.500000 0.763200 0.914027 Mg\n0.500000 0.500000 0.666427 Mg\n0.000000 0.741401 0.580646 Mg\n0.000000 0.258599 0.580646 Mg\n0.000000 0.000000 0.334448 Mg\n0.500000 0.736800 0.414027 Mg\n0.500000 0.263200 0.414027 Mg\n0.500000 0.000000 0.166427 Mg\n0.500000 0.500000 0.172485 Bi\n0.500000 0.000000 0.672485 Bi\n0.000000 0.500000 0.337293 W\n0.000000 0.000000 0.837293 W\n",
"nsites": 16,
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"elements": [
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"density": 5.274118898366976,
"density_atomic": 0.04717194885873012,
"volume": 339.1846295754405,
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