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{
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{
"id": "mp-29222",
"created_at": "2022-09-04T14:48:27.556638Z",
"structure_string": "Ba8 Si12 O32\n1.0\n4.755813 0.000000 0.000000\n0.000000 12.664862 0.000000\n0.000000 0.856968 14.123027\nBa Si O\n8 12 32\ndirect\n0.755435 0.855906 0.467500 Ba\n0.255435 0.144094 0.032500 Ba\n0.244565 0.144094 0.532500 Ba\n0.744565 0.855906 0.967500 Ba\n0.273276 0.582480 0.389693 Ba\n0.773276 0.417520 0.110307 Ba\n0.726724 0.417520 0.610307 Ba\n0.226724 0.582480 0.889693 Ba\n0.820182 0.973233 0.187683 Si\n0.320182 0.026767 0.312317 Si\n0.179818 0.026767 0.812317 Si\n0.679818 0.973233 0.687683 Si\n0.820296 0.723853 0.222957 Si\n0.320296 0.276147 0.277043 Si\n0.179704 0.276147 0.777043 Si\n0.679704 0.723853 0.722957 Si\n0.313579 0.648981 0.110888 Si\n0.813579 0.351019 0.389112 Si\n0.686421 0.351019 0.889112 Si\n0.186421 0.648981 0.610888 Si\n0.149086 0.002325 0.214368 O\n0.649086 0.997675 0.285632 O\n0.850914 0.997675 0.785632 O\n0.350914 0.002325 0.714368 O\n0.735952 0.034113 0.089557 O\n0.235952 0.965887 0.410443 O\n0.264048 0.965887 0.910443 O\n0.764048 0.034113 0.589557 O\n0.799242 0.844912 0.172515 O\n0.299242 0.155088 0.327485 O\n0.200758 0.155088 0.827485 O\n0.700758 0.844912 0.672515 O\n0.737280 0.713795 0.332473 O\n0.237280 0.286205 0.167527 O\n0.262720 0.286205 0.667527 O\n0.762720 0.713795 0.832473 O\n0.146019 0.680779 0.209830 O\n0.646019 0.319221 0.290170 O\n0.853981 0.319221 0.790170 O\n0.353981 0.680779 0.709830 O\n0.248413 0.528607 0.584235 O\n0.748413 0.471393 0.915765 O\n0.751587 0.471393 0.415765 O\n0.251587 0.528607 0.084235 O\n0.231828 0.733242 0.521736 O\n0.731828 0.266758 0.978264 O\n0.768172 0.266758 0.478264 O\n0.268172 0.733242 0.021736 O\n0.853578 0.648455 0.650924 O\n0.353578 0.351545 0.849076 O\n0.146422 0.351545 0.349076 O\n0.646422 0.648455 0.150924 O\n",
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"elements": [
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"O"
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"density": 3.801902073426095,
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"volume": 850.6541420427634,
"volume_molar": 9.851459579727992,
"formula_full": "Ba8 Si12 O32",
"formula_reduced": "Ba2Si3O8",
"formula_anonymous": "A2B3C8",
"energy": -414.44292521,
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"updated_at": "2021-11-28T01:39:18.595000Z",
"spacegroup": 14
},
{
"id": "mp-772633",
"created_at": "2022-09-04T14:48:27.584495Z",
"structure_string": "Sr6 Sc12 O24\n1.0\n2.891077 4.879124 0.000000\n-2.891077 4.879124 0.000000\n0.000000 0.092024 20.511742\nSr Sc O\n6 12 24\ndirect\n0.445169 0.224740 0.646042 Sr\n0.224740 0.445169 0.146042 Sr\n0.109533 0.890467 0.750000 Sr\n0.890467 0.109533 0.250000 Sr\n0.554831 0.775260 0.353958 Sr\n0.775260 0.554831 0.853958 Sr\n0.443142 0.219477 0.805709 Sc\n0.219477 0.443142 0.305709 Sc\n0.456985 0.215884 0.947774 Sc\n0.215884 0.456985 0.447774 Sc\n0.115166 0.878876 0.928883 Sc\n0.878876 0.115166 0.428883 Sc\n0.121124 0.884834 0.571117 Sc\n0.884834 0.121124 0.071117 Sc\n0.784116 0.543015 0.552226 Sc\n0.543015 0.784116 0.052226 Sc\n0.780523 0.556858 0.694291 Sc\n0.556858 0.780523 0.194291 Sc\n0.204642 0.098756 0.003130 O\n0.098756 0.204642 0.503130 O\n0.355099 0.982491 0.874413 O\n0.982491 0.355099 0.374413 O\n0.329344 0.104311 0.251903 O\n0.104311 0.329344 0.751903 O\n0.220546 0.528713 0.880577 O\n0.528713 0.220546 0.380577 O\n0.775362 0.119749 0.875267 O\n0.119749 0.775362 0.375267 O\n0.536793 0.463207 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.463207 0.536793 0.250000 O\n0.880251 0.224638 0.624733 O\n0.224638 0.880251 0.124733 O\n0.471287 0.779454 0.619423 O\n0.779454 0.471287 0.119423 O\n0.670656 0.895689 0.748097 O\n0.895689 0.670656 0.248097 O\n0.017509 0.644901 0.625587 O\n0.644901 0.017509 0.125587 O\n0.795358 0.901244 0.996870 O\n0.901244 0.795358 0.496870 O\n",
"nsites": 42,
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"elements": [
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"Sc",
"O"
],
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"density": 4.158496481148041,
"density_atomic": 0.07257971110660527,
"volume": 578.6741137383461,
"volume_molar": 8.297278493096595,
"formula_full": "Sr6 Sc12 O24",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
"energy": -361.32278399,
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"spacegroup": 15
},
{
"id": "mp-1234939",
"created_at": "2022-09-04T14:48:27.591252Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.939355 -0.035028 0.000483\n-2.999928 5.161864 0.044971\n0.006591 0.086134 9.319702\nMg Ti V O\n1 3 5 16\ndirect\n0.183607 0.353812 0.950248 Mg\n0.184899 0.857952 0.210564 Ti\n0.123148 0.329077 0.255058 Ti\n0.352381 0.158256 0.694195 Ti\n0.361177 0.690084 0.490571 V\n0.659906 0.801238 0.199786 V\n0.663929 0.314114 0.983235 V\n0.849455 0.186709 0.697194 V\n0.837691 0.675571 0.719578 V\n0.183799 0.845546 0.597801 O\n0.032926 0.526324 0.354769 O\n0.300635 0.632463 0.108047 O\n0.982012 0.974348 0.317189 O\n0.018489 0.027875 0.809683 O\n0.171008 0.350243 0.597354 O\n0.478827 0.948346 0.325789 O\n0.459390 0.514582 0.343320 O\n0.314384 0.156186 0.097043 O\n0.654427 0.840537 0.597200 O\n0.516045 0.466086 0.842027 O\n0.538219 0.047117 0.822350 O\n0.678947 0.355561 0.599431 O\n0.812197 0.651128 0.106042 O\n0.969322 0.470004 0.838538 O\n0.839847 0.160369 0.101566 O\n",
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"elements": [
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"Ti",
"V",
"O"
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"density": 3.95771041366174,
"density_atomic": 0.08780486380429478,
"volume": 284.7222684123927,
"volume_molar": 6.858550311543722,
"formula_full": "Mg1 Ti3 V5 O16",
"formula_reduced": "MgTi3V5O16",
"formula_anonymous": "AB3C5D16",
"energy": -220.47280382,
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"updated_at": "2021-11-28T01:39:43.966000Z",
"spacegroup": 1
},
{
"id": "mp-1190231",
"created_at": "2022-09-04T14:48:27.591398Z",
"structure_string": "Lu4 Ga12 Pd1\n1.0\n-4.282999 4.282999 4.282999\n4.282999 -4.282999 4.282999\n4.282999 4.282999 -4.282999\nLu Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.704322 0.704322 0.000000 Ga\n0.295678 0.000000 0.295678 Ga\n0.000000 0.295678 0.295678 Ga\n0.295678 0.295678 0.000000 Ga\n0.704322 0.000000 0.704322 Ga\n0.000000 0.704322 0.704322 Ga\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 17,
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"elements": [
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"Ga",
"Pd"
],
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"density": 8.681069528502434,
"density_atomic": 0.054093491112582666,
"volume": 314.2707126189834,
"volume_molar": 11.13283804786486,
"formula_full": "Lu4 Ga12 Pd1",
"formula_reduced": "Lu4Ga12Pd",
"formula_anonymous": "AB4C12",
"energy": -69.0301204,
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"spacegroup": 229
},
{
"id": "mp-16814",
"created_at": "2022-09-04T14:48:27.624204Z",
"structure_string": "K2 Th4 V6 O24\n1.0\n3.604751 9.380885 0.000000\n-3.604751 9.380885 0.000000\n0.000000 1.568642 8.102643\nK Th V O\n2 4 6 24\ndirect\n0.615415 0.384585 0.250000 K\n0.384585 0.615415 0.750000 K\n0.058637 0.249386 0.463187 Th\n0.750614 0.941363 0.036813 Th\n0.941363 0.750614 0.536813 Th\n0.249386 0.058637 0.963187 Th\n0.106131 0.893869 0.250000 V\n0.893869 0.106131 0.750000 V\n0.605181 0.775706 0.316878 V\n0.224294 0.394819 0.183122 V\n0.394819 0.224294 0.683122 V\n0.775706 0.605181 0.816878 V\n0.268658 0.799459 0.075474 O\n0.200541 0.731342 0.424526 O\n0.731342 0.200541 0.924526 O\n0.799459 0.268658 0.575474 O\n0.043978 0.107450 0.259709 O\n0.892550 0.956022 0.240291 O\n0.956022 0.892550 0.740291 O\n0.107450 0.043978 0.759709 O\n0.754882 0.524286 0.336981 O\n0.475714 0.245118 0.163019 O\n0.245118 0.475714 0.663019 O\n0.524286 0.754882 0.836981 O\n0.919827 0.381861 0.936251 O\n0.618139 0.080173 0.563749 O\n0.080173 0.618139 0.063749 O\n0.381861 0.919827 0.436251 O\n0.821600 0.742344 0.824209 O\n0.257656 0.178400 0.675791 O\n0.178400 0.257656 0.175791 O\n0.742344 0.821600 0.324209 O\n0.856585 0.554178 0.609299 O\n0.445822 0.143415 0.890701 O\n0.143415 0.445822 0.390701 O\n0.554178 0.856585 0.109299 O\n",
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"V",
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],
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"density": 5.139192929571991,
"density_atomic": 0.06569415301092123,
"volume": 547.9939743498213,
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"formula_full": "K2 Th4 V6 O24",
"formula_reduced": "KTh2V3O12",
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"spacegroup": 15
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{
"id": "mp-1111974",
"created_at": "2022-09-04T14:48:27.625171Z",
"structure_string": "Cs1 K2 Nb1 F6\n1.0\n0.000000 4.879526 4.879526\n4.879526 0.000000 4.879526\n4.879526 4.879526 0.000000\nCs K Nb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Nb\n0.215672 0.215672 0.784328 F\n0.215672 0.784328 0.784328 F\n0.784328 0.784328 0.215672 F\n0.215672 0.784328 0.215672 F\n0.784328 0.215672 0.784328 F\n0.784328 0.215672 0.215672 F\n",
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"volume": 232.36082242470033,
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"formula_full": "Cs1 K2 Nb1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -53.45770784,
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"updated_at": "2021-11-28T01:39:29.375000Z",
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{
"id": "mp-1018895",
"created_at": "2022-09-04T14:48:27.654768Z",
"structure_string": "Pr2 Fe2 Si2\n1.0\n4.070091 0.000000 0.000000\n0.000000 4.070091 0.000000\n0.000000 0.000000 7.082461\nPr Fe Si\n2 2 2\ndirect\n0.000000 0.500000 0.313300 Pr\n0.500000 0.000000 0.686700 Pr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.842014 Si\n0.500000 0.000000 0.157986 Si\n",
"nsites": 6,
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"density": 6.364388258150685,
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"volume": 117.32550453971099,
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"formula_full": "Pr2 Fe2 Si2",
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"formula_anonymous": "ABC",
"energy": -40.55216327,
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"updated_at": "2021-11-28T01:39:19.720000Z",
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{
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