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{
"id": "mp-1112861",
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{
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"structure_string": "Ca12 Si4 Cl8 O16\n1.0\n6.822473 0.000000 0.000000\n0.000000 9.926370 0.000000\n0.000000 2.965999 10.525918\nCa Si Cl O\n12 4 8 16\ndirect\n0.258747 0.197270 0.954170 Ca\n0.758747 0.802730 0.545830 Ca\n0.741253 0.802730 0.045830 Ca\n0.241253 0.197270 0.454170 Ca\n0.538804 0.078733 0.728212 Ca\n0.038804 0.921267 0.771788 Ca\n0.461196 0.921267 0.271788 Ca\n0.961196 0.078733 0.228212 Ca\n0.783398 0.424904 0.888982 Ca\n0.283398 0.575096 0.611018 Ca\n0.216602 0.575096 0.111018 Ca\n0.716602 0.424904 0.388982 Ca\n0.750267 0.118700 0.970208 Si\n0.250267 0.881300 0.529792 Si\n0.249733 0.881300 0.029792 Si\n0.749733 0.118700 0.470208 Si\n0.201152 0.507993 0.875320 Cl\n0.701152 0.492007 0.624680 Cl\n0.798848 0.492007 0.124680 Cl\n0.298848 0.507993 0.375320 Cl\n0.182172 0.286150 0.681134 Cl\n0.682172 0.713850 0.818866 Cl\n0.817828 0.713850 0.318866 Cl\n0.317828 0.286150 0.181134 Cl\n0.583188 0.233109 0.896403 O\n0.083188 0.766891 0.603597 O\n0.416812 0.766891 0.103597 O\n0.916812 0.233109 0.396403 O\n0.931405 0.219431 0.994416 O\n0.431405 0.780569 0.505584 O\n0.068595 0.780569 0.005584 O\n0.568595 0.219431 0.494416 O\n0.798086 0.015181 0.879196 O\n0.298086 0.984819 0.620804 O\n0.201914 0.984819 0.120804 O\n0.701914 0.015181 0.379196 O\n0.807287 0.013575 0.609965 O\n0.307287 0.986425 0.890035 O\n0.192713 0.986425 0.390035 O\n0.692713 0.013575 0.109965 O\n",
"nsites": 40,
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"volume": 712.8403377246556,
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"formula_full": "Ca12 Si4 Cl8 O16",
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"spacegroup": 14
},
{
"id": "mp-23100",
"created_at": "2022-09-04T14:42:26.582050Z",
"structure_string": "Sr4 Lu2 Bi2 O12\n1.0\n6.007318 0.000000 0.000000\n0.000000 5.906708 0.000000\n0.000000 5.920692 8.408282\nSr Lu Bi O\n4 2 2 12\ndirect\n0.459107 0.259403 0.750243 Sr\n0.959107 0.740597 0.749757 Sr\n0.040893 0.259403 0.250243 Sr\n0.540893 0.740597 0.249757 Sr\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.705540 0.664913 0.545719 O\n0.205540 0.335087 0.954281 O\n0.294460 0.335087 0.454281 O\n0.794460 0.664913 0.045719 O\n0.211129 0.750733 0.546377 O\n0.711129 0.249267 0.953623 O\n0.788871 0.249267 0.453623 O\n0.288871 0.750733 0.046377 O\n0.028691 0.159746 0.753452 O\n0.528691 0.840254 0.746548 O\n0.971309 0.840254 0.246548 O\n0.471309 0.159746 0.253452 O\n",
"nsites": 20,
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"density_atomic": 0.06703422655809194,
"volume": 298.3550497545903,
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"formula_full": "Sr4 Lu2 Bi2 O12",
"formula_reduced": "Sr2LuBiO6",
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},
{
"id": "mp-567454",
"created_at": "2022-09-04T14:42:26.584819Z",
"structure_string": "Nd1 Ga3\n1.0\n4.382521 0.000000 0.000000\n0.000000 4.382521 0.000000\n0.000000 0.000000 4.382521\nNd Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
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"elements": [
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"formula_full": "Nd1 Ga3",
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"spacegroup": 221
},
{
"id": "mp-1041196",
"created_at": "2022-09-04T14:42:26.588025Z",
"structure_string": "Ti6 P6 O26\n1.0\n6.377872 0.000000 0.000000\n0.000000 7.681426 0.000000\n0.000000 1.543470 10.352835\nTi P O\n6 6 26\ndirect\n0.250000 0.646523 0.189649 Ti\n0.750000 0.353477 0.810351 Ti\n0.250000 0.209232 0.441522 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.790768 0.558478 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.779369 0.480546 P\n0.750000 0.220631 0.519454 P\n0.250000 0.255977 0.765192 P\n0.750000 0.744023 0.234808 P\n0.750000 0.695998 0.879526 P\n0.250000 0.304002 0.120474 P\n0.750000 0.667588 0.734177 O\n0.551567 0.250613 0.435500 O\n0.250000 0.204497 0.627100 O\n0.552882 0.796530 0.912125 O\n0.750000 0.341874 0.622405 O\n0.750000 0.131461 0.901602 O\n0.250000 0.658126 0.377595 O\n0.052882 0.203470 0.087875 O\n0.250000 0.978416 0.413522 O\n0.750000 0.021584 0.586478 O\n0.053813 0.361648 0.788378 O\n0.250000 0.868539 0.098398 O\n0.553813 0.638352 0.211622 O\n0.750000 0.501224 0.945961 O\n0.750000 0.795503 0.372900 O\n0.447118 0.203470 0.087875 O\n0.948433 0.250613 0.435500 O\n0.448433 0.749387 0.564500 O\n0.446187 0.361648 0.788378 O\n0.250000 0.332412 0.265823 O\n0.750000 0.917062 0.131015 O\n0.250000 0.082938 0.868985 O\n0.946187 0.638352 0.211622 O\n0.947118 0.796530 0.912125 O\n0.051567 0.749387 0.564500 O\n0.250000 0.498776 0.054039 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.9106371564504245,
"density_atomic": 0.07492153283982557,
"volume": 507.19731110200377,
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"formula_full": "Ti6 P6 O26",
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"energy": -323.94339075999994,
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"updated_at": "2021-11-28T01:35:49.048000Z",
"spacegroup": 11
},
{
"id": "mp-1210801",
"created_at": "2022-09-04T14:42:26.574530Z",
"structure_string": "Mn2 Ag4 Sn2 S8\n1.0\n0.000000 0.000000 -6.786742\n0.000000 -7.198427 0.000000\n-8.001963 0.000000 0.000000\nMn Ag Sn S\n2 4 2 8\ndirect\n0.505197 0.345828 0.000000 Mn\n0.005197 0.654172 0.500000 Mn\n0.517351 0.827529 0.751778 Ag\n0.017351 0.172471 0.748222 Ag\n0.017351 0.172471 0.251778 Ag\n0.517351 0.827529 0.248222 Ag\n0.001154 0.661041 0.000000 Sn\n0.501154 0.338959 0.500000 Sn\n0.859875 0.348585 0.000000 S\n0.359875 0.651415 0.500000 S\n0.894329 0.828664 0.746415 S\n0.394329 0.171336 0.753585 S\n0.394329 0.171336 0.246415 S\n0.894329 0.828664 0.253585 S\n0.362914 0.651191 0.000000 S\n0.862914 0.348809 0.500000 S\n",
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"elements": [
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"Sn",
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"chemical_system": "Ag-Mn-S-Sn",
"density": 4.397594366099079,
"density_atomic": 0.04092837474523049,
"volume": 390.92683497930807,
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"formula_full": "Mn2 Ag4 Sn2 S8",
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"spacegroup": 31
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{
"id": "mp-1222622",
"created_at": "2022-09-04T14:42:26.578025Z",
"structure_string": "Li3 Tb4 Zn1 Sn8\n1.0\n0.000000 0.000000 4.685940\n4.340645 0.000000 0.000000\n0.000000 18.953191 0.000000\nLi Tb Zn Sn\n3 4 1 8\ndirect\n0.250000 0.500000 0.674927 Li\n0.750000 0.500000 0.328380 Li\n0.750000 0.000000 0.825040 Li\n0.250000 0.000000 0.404619 Tb\n0.250000 0.500000 0.891217 Tb\n0.750000 0.500000 0.106386 Tb\n0.750000 0.000000 0.605602 Tb\n0.250000 0.000000 0.167208 Zn\n0.250000 0.500000 0.255872 Sn\n0.250000 0.000000 0.753395 Sn\n0.750000 0.000000 0.246826 Sn\n0.750000 0.500000 0.746300 Sn\n0.250000 0.000000 0.034483 Sn\n0.250000 0.500000 0.544270 Sn\n0.750000 0.500000 0.460179 Sn\n0.750000 0.000000 0.955296 Sn\n",
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"formula_full": "Li3 Tb4 Zn1 Sn8",
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{
"id": "mp-776435",
"created_at": "2022-09-04T14:42:26.633936Z",
"structure_string": "La4 Ti4 N4 O8\n1.0\n5.610572 0.000000 0.000000\n0.071011 5.620911 0.000000\n0.010807 0.002640 7.948229\nLa Ti N O\n4 4 4 8\ndirect\n0.505871 0.992842 0.262107 La\n0.007209 0.493335 0.263319 La\n0.507493 0.994419 0.744873 La\n0.006098 0.494907 0.744561 La\n0.006150 0.995597 0.016013 Ti\n0.505161 0.493038 0.987783 Ti\n0.005302 0.981094 0.500814 Ti\n0.504389 0.512195 0.508101 Ti\n0.049968 0.953373 0.244933 N\n0.249618 0.751954 0.548944 N\n0.749364 0.750056 0.499846 N\n0.547078 0.447668 0.753558 N\n0.745861 0.754346 0.997186 O\n0.247208 0.252413 0.997951 O\n0.438752 0.554677 0.245516 O\n0.747291 0.253719 0.055373 O\n0.245394 0.253749 0.497105 O\n0.744258 0.251385 0.441710 O\n0.246248 0.753096 0.942296 O\n0.941349 0.066077 0.748071 O\n",
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"formula_full": "La4 Ti4 N4 O8",
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{
"id": "mp-573001",
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"structure_string": "Cs4 Gd4 P16 O48\n1.0\n9.044573 0.000000 0.000000\n0.000000 10.512868 0.000000\n0.000000 7.256900 10.863374\nCs Gd P O\n4 4 16 48\ndirect\n0.434940 0.778252 0.539297 Cs\n0.565060 0.221748 0.460703 Cs\n0.065060 0.778252 0.039297 Cs\n0.934940 0.221748 0.960703 Cs\n0.774084 0.683639 0.318880 Gd\n0.225916 0.316361 0.681120 Gd\n0.725916 0.683639 0.818880 Gd\n0.274084 0.316361 0.181120 Gd\n0.326112 0.672878 0.866861 P\n0.892357 0.799513 0.526359 P\n0.826112 0.327122 0.633139 P\n0.028777 0.967551 0.286267 P\n0.392357 0.200487 0.973641 P\n0.591082 0.388334 0.757511 P\n0.173888 0.672878 0.366861 P\n0.107643 0.200487 0.473641 P\n0.673888 0.327122 0.133139 P\n0.908918 0.388334 0.257511 P\n0.971223 0.032449 0.713733 P\n0.408918 0.611666 0.242489 P\n0.091082 0.611666 0.742489 P\n0.528777 0.032449 0.213733 P\n0.471223 0.967551 0.786267 P\n0.607643 0.799513 0.026359 P\n0.959175 0.577471 0.823595 O\n0.793127 0.281465 0.242050 O\n0.659960 0.160057 0.153427 O\n0.789439 0.836450 0.596627 O\n0.468159 0.630500 0.833954 O\n0.243889 0.569412 0.490434 O\n0.417691 0.077880 0.273835 O\n0.957702 0.955164 0.406079 O\n0.665437 0.701696 0.984697 O\n0.289439 0.163550 0.903373 O\n0.340040 0.839943 0.846573 O\n0.540825 0.577471 0.323595 O\n0.840040 0.160057 0.653427 O\n0.547489 0.268496 0.899824 O\n0.334563 0.298304 0.015303 O\n0.174675 0.481342 0.754012 O\n0.293127 0.718535 0.257950 O\n0.834563 0.701696 0.484697 O\n0.096698 0.123008 0.207572 O\n0.903302 0.876992 0.792428 O\n0.206873 0.718535 0.757950 O\n0.452511 0.731504 0.100176 O\n0.459175 0.422529 0.676405 O\n0.159960 0.839943 0.346573 O\n0.531841 0.369500 0.166046 O\n0.042298 0.044836 0.593921 O\n0.952511 0.268496 0.399824 O\n0.040825 0.422529 0.176405 O\n0.968159 0.369500 0.666046 O\n0.082309 0.077880 0.773835 O\n0.756111 0.430588 0.509566 O\n0.596698 0.876992 0.292428 O\n0.210561 0.163550 0.403373 O\n0.165437 0.298304 0.515303 O\n0.825325 0.518658 0.245988 O\n0.917691 0.922120 0.226165 O\n0.256111 0.569412 0.990434 O\n0.743889 0.430588 0.009566 O\n0.706873 0.281465 0.742050 O\n0.710561 0.836450 0.096627 O\n0.047489 0.731504 0.600176 O\n0.325325 0.481342 0.254012 O\n0.457702 0.044836 0.093921 O\n0.542298 0.955164 0.906079 O\n0.674675 0.518658 0.745988 O\n0.582309 0.922120 0.726165 O\n0.031841 0.630500 0.333954 O\n0.403302 0.123008 0.707572 O\n",
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"formula_full": "Cs4 Gd4 P16 O48",
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{
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}