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{
"id": "mp-23528",
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"structure_string": "Mo4 Cl12 O4\n1.0\n14.274816 0.000000 0.000000\n0.000000 6.222478 0.000000\n0.000000 0.251287 6.249109\nMo Cl O\n4 12 4\ndirect\n0.664707 0.303405 0.968833 Mo\n0.164707 0.196595 0.031167 Mo\n0.335293 0.696595 0.031167 Mo\n0.835293 0.803405 0.968833 Mo\n0.928449 0.647198 0.715969 Cl\n0.428449 0.852802 0.284031 Cl\n0.071551 0.352802 0.284031 Cl\n0.571551 0.147198 0.715969 Cl\n0.687508 0.611340 0.735848 Cl\n0.187508 0.888660 0.264152 Cl\n0.312492 0.388660 0.264152 Cl\n0.812492 0.111340 0.735848 Cl\n0.806113 0.446306 0.158834 Cl\n0.306113 0.053694 0.841166 Cl\n0.193887 0.553694 0.841166 Cl\n0.693887 0.946306 0.158834 Cl\n0.585963 0.384110 0.150433 O\n0.085963 0.115890 0.849567 O\n0.414037 0.615890 0.849567 O\n0.914037 0.884110 0.150433 O\n",
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{
"id": "mp-1977",
"created_at": "2022-09-04T14:46:34.662058Z",
"structure_string": "Nd1 Sn3\n1.0\n4.783301 0.000000 0.000000\n0.000000 4.783301 0.000000\n0.000000 0.000000 4.783301\nNd Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
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"volume": 109.44177599842801,
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"formula_full": "Nd1 Sn3",
"formula_reduced": "NdSn3",
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"spacegroup": 221
},
{
"id": "mp-1105648",
"created_at": "2022-09-04T14:46:31.098269Z",
"structure_string": "Zn8 Br4 N4\n1.0\n0.000000 0.000000 6.150082\n6.279768 0.000000 0.000000\n0.000000 7.718038 0.000000\nZn Br N\n8 4 4\ndirect\n0.092755 0.867873 0.682297 Zn\n0.592755 0.132127 0.317703 Zn\n0.592755 0.632127 0.182297 Zn\n0.092755 0.367873 0.817703 Zn\n0.405389 0.018767 0.968216 Zn\n0.905389 0.981233 0.031784 Zn\n0.905389 0.481233 0.468216 Zn\n0.405389 0.518767 0.531784 Zn\n0.124987 0.080945 0.380313 Br\n0.624987 0.919055 0.619687 Br\n0.624987 0.419055 0.880313 Br\n0.124987 0.580945 0.119687 Br\n0.124920 0.567859 0.627136 N\n0.624920 0.432141 0.372864 N\n0.624920 0.932141 0.127136 N\n0.124920 0.067859 0.872864 N\n",
"nsites": 16,
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"elements": [
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"Br",
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],
"chemical_system": "Br-N-Zn",
"density": 5.007675862369755,
"density_atomic": 0.05367704068784564,
"volume": 298.07902587340214,
"volume_molar": 11.219211571333185,
"formula_full": "Zn8 Br4 N4",
"formula_reduced": "Zn2BrN",
"formula_anonymous": "ABC2",
"energy": -59.61076025,
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"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 33
},
{
"id": "mp-1102819",
"created_at": "2022-09-04T14:46:26.634034Z",
"structure_string": "Ba3 Yb2 Te1 O5\n1.0\n4.347126 0.000000 0.000000\n0.000000 4.347126 0.000000\n0.000000 0.000000 13.023461\nBa Yb Te O\n3 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.681017 Ba\n0.000000 0.000000 0.318983 Ba\n0.500000 0.500000 0.832873 Yb\n0.500000 0.500000 0.167127 Yb\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.794467 O\n0.000000 0.500000 0.794467 O\n0.500000 0.000000 0.205533 O\n0.000000 0.500000 0.205533 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 11,
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"elements": [
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"Yb",
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"O"
],
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"density": 6.515407296614878,
"density_atomic": 0.04469529569346059,
"volume": 246.1109123305212,
"volume_molar": 13.473768696603802,
"formula_full": "Ba3 Yb2 Te1 O5",
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"formula_anonymous": "AB2C3D5",
"energy": -66.40490518,
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"updated_at": "2021-11-28T01:37:36.798000Z",
"spacegroup": 123
},
{
"id": "mp-617840",
"created_at": "2022-09-04T14:46:26.650630Z",
"structure_string": "Ba6 Ce4 C10 O30 F4\n1.0\n2.603711 10.860877 0.000000\n-2.603711 10.860877 0.000000\n0.000000 1.901127 14.218164\nBa Ce C O F\n6 4 10 30 4\ndirect\n0.488776 0.488776 0.469050 Ba\n0.300755 0.300755 0.088254 Ba\n0.822601 0.822601 0.554601 Ba\n0.997559 0.997559 0.987312 Ba\n0.695663 0.695663 0.891030 Ba\n0.172671 0.172671 0.390729 Ba\n0.397050 0.397050 0.798435 Ce\n0.887280 0.887280 0.254535 Ce\n0.594466 0.594466 0.157055 Ce\n0.106533 0.106533 0.695828 Ce\n0.154380 0.154380 0.069926 C\n0.452115 0.452115 0.163559 C\n0.659723 0.659723 0.546068 C\n0.843185 0.843185 0.905314 C\n0.040143 0.040143 0.299418 C\n0.342983 0.342983 0.406754 C\n0.952961 0.952961 0.666588 C\n0.745796 0.745796 0.250233 C\n0.541911 0.541911 0.807347 C\n0.241440 0.241440 0.736567 C\n0.266882 0.696597 0.149124 O\n0.967271 0.401284 0.060998 O\n0.393518 0.393518 0.195411 O\n0.727233 0.296895 0.822213 O\n0.135985 0.708471 0.675717 O\n0.563449 0.990910 0.246294 O\n0.011553 0.011553 0.641579 O\n0.902123 0.902123 0.875600 O\n0.711036 0.711036 0.490546 O\n0.855410 0.286023 0.286385 O\n0.401284 0.967271 0.060998 O\n0.422912 0.997020 0.734899 O\n0.596103 0.031788 0.917282 O\n0.696597 0.266882 0.149124 O\n0.286023 0.855410 0.286385 O\n0.031788 0.596103 0.917282 O\n0.589951 0.157950 0.388867 O\n0.296895 0.727233 0.822213 O\n0.286570 0.286570 0.441771 O\n0.981403 0.981403 0.325415 O\n0.600209 0.600209 0.774018 O\n0.685856 0.685856 0.260285 O\n0.997020 0.422912 0.734899 O\n0.299911 0.299911 0.739795 O\n0.416478 0.848220 0.571589 O\n0.157950 0.589951 0.388867 O\n0.990910 0.563449 0.246294 O\n0.708471 0.135985 0.675717 O\n0.848220 0.416478 0.571589 O\n0.094738 0.094738 0.091024 O\n0.374272 0.374272 0.556967 F\n0.875379 0.875379 0.088320 F\n0.575420 0.575420 0.991588 F\n0.053190 0.053190 0.462341 F\n",
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"elements": [
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"C",
"O",
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],
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"density": 4.254929253553465,
"density_atomic": 0.0671525597066007,
"volume": 804.1391160059104,
"volume_molar": 8.967849902239928,
"formula_full": "Ba6 Ce4 C10 O30 F4",
"formula_reduced": "Ba3Ce2C5O15F2",
"formula_anonymous": "A2B2C3D5E15",
"energy": -441.7711993000001,
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"updated_at": "2021-11-28T01:37:32.875000Z",
"spacegroup": 8
},
{
"id": "mp-557793",
"created_at": "2022-09-04T14:46:30.532596Z",
"structure_string": "Rb16 Li4 Zr12 H8 F76\n1.0\n13.383773 0.000000 0.000000\n0.000000 11.608178 0.000000\n0.000000 7.094507 11.996202\nRb Li Zr H F\n16 4 12 8 76\ndirect\n0.613980 0.728179 0.922340 Rb\n0.120269 0.879003 0.584096 Rb\n0.620269 0.120997 0.915904 Rb\n0.133094 0.728095 0.927771 Rb\n0.386020 0.271821 0.077660 Rb\n0.866906 0.271905 0.072229 Rb\n0.870140 0.894429 0.072990 Rb\n0.879731 0.120997 0.415904 Rb\n0.113980 0.271821 0.577660 Rb\n0.886020 0.728179 0.422340 Rb\n0.370140 0.105571 0.427010 Rb\n0.129860 0.105571 0.927010 Rb\n0.629860 0.894429 0.572990 Rb\n0.633094 0.271905 0.572229 Rb\n0.366906 0.728095 0.427771 Rb\n0.379731 0.879003 0.084096 Rb\n0.878329 0.505073 0.245918 Li\n0.121671 0.494927 0.754082 Li\n0.621671 0.505073 0.745918 Li\n0.378329 0.494927 0.254082 Li\n0.126503 0.345922 0.239349 Zr\n0.625800 0.976522 0.250498 Zr\n0.626328 0.351511 0.237061 Zr\n0.374200 0.023478 0.749502 Zr\n0.373497 0.345922 0.739349 Zr\n0.874200 0.976522 0.750498 Zr\n0.873497 0.654078 0.760651 Zr\n0.125800 0.023478 0.249502 Zr\n0.626503 0.654078 0.260651 Zr\n0.873672 0.351511 0.737061 Zr\n0.126328 0.648489 0.262939 Zr\n0.373672 0.648489 0.762939 Zr\n0.375976 0.609619 0.017943 H\n0.875976 0.390381 0.482057 H\n0.624024 0.390381 0.982057 H\n0.120394 0.380591 0.990149 H\n0.379606 0.380591 0.490149 H\n0.879606 0.619409 0.009851 H\n0.124024 0.609619 0.517943 H\n0.620394 0.619409 0.509851 H\n0.727170 0.062412 0.121345 F\n0.525719 0.650356 0.763910 F\n0.873744 0.366609 0.421476 F\n0.963006 0.805058 0.782345 F\n0.367362 0.422543 0.565319 F\n0.772830 0.062412 0.621345 F\n0.227170 0.937588 0.378655 F\n0.463006 0.194942 0.717655 F\n0.722125 0.359412 0.724351 F\n0.025719 0.349644 0.736090 F\n0.716541 0.808865 0.275261 F\n0.979575 0.393145 0.235612 F\n0.879217 0.816079 0.602804 F\n0.111018 0.350330 0.934602 F\n0.611018 0.649670 0.565398 F\n0.129200 0.569086 0.153716 F\n0.216541 0.191135 0.224739 F\n0.272958 0.385197 0.249184 F\n0.479575 0.606855 0.264388 F\n0.867777 0.190819 0.894911 F\n0.380164 0.573078 0.939647 F\n0.620783 0.816079 0.102804 F\n0.372697 0.816852 0.787107 F\n0.132223 0.809181 0.105089 F\n0.727042 0.614803 0.750816 F\n0.283459 0.191135 0.724739 F\n0.373744 0.633391 0.078524 F\n0.622567 0.567985 0.149534 F\n0.370800 0.569086 0.653716 F\n0.021624 0.035108 0.136242 F\n0.474281 0.349644 0.236090 F\n0.877433 0.567985 0.649534 F\n0.880164 0.426922 0.560353 F\n0.978376 0.964892 0.863758 F\n0.730572 0.960481 0.364616 F\n0.227042 0.385197 0.749184 F\n0.120783 0.183921 0.397196 F\n0.021197 0.940281 0.375491 F\n0.020425 0.606855 0.764388 F\n0.978803 0.059719 0.624509 F\n0.222125 0.640588 0.775649 F\n0.974281 0.650356 0.263910 F\n0.230572 0.039519 0.135384 F\n0.536994 0.805058 0.282345 F\n0.388982 0.350330 0.434602 F\n0.127303 0.816852 0.287107 F\n0.629200 0.430914 0.346284 F\n0.520425 0.393145 0.735612 F\n0.478803 0.940281 0.875491 F\n0.126256 0.633391 0.578524 F\n0.777875 0.359412 0.224351 F\n0.783459 0.808865 0.775261 F\n0.872697 0.183148 0.712893 F\n0.521197 0.059719 0.124509 F\n0.632638 0.577457 0.434681 F\n0.626256 0.366609 0.921476 F\n0.619836 0.426922 0.060353 F\n0.379217 0.183921 0.897196 F\n0.269428 0.039519 0.635384 F\n0.036994 0.194942 0.217655 F\n0.377433 0.432015 0.850466 F\n0.367777 0.809181 0.605089 F\n0.627303 0.183148 0.212893 F\n0.867362 0.577457 0.934681 F\n0.132638 0.422543 0.065319 F\n0.870800 0.430914 0.846284 F\n0.769428 0.960481 0.864616 F\n0.888982 0.649670 0.065398 F\n0.122567 0.432015 0.350466 F\n0.521624 0.964892 0.363758 F\n0.277875 0.640588 0.275649 F\n0.119836 0.573078 0.439647 F\n0.478376 0.035108 0.636242 F\n0.632223 0.190819 0.394911 F\n0.772958 0.614803 0.250816 F\n0.272830 0.937588 0.878655 F\n",
"nsites": 116,
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],
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"density": 3.5120928698291793,
"density_atomic": 0.06224028865856887,
"volume": 1863.7445696362433,
"volume_molar": 9.675631154340586,
"formula_full": "Rb16 Li4 Zr12 H8 F76",
"formula_reduced": "Rb4LiZr3H2F19",
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"energy": -700.31432461,
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"updated_at": "2021-11-28T01:37:41.536000Z",
"spacegroup": 14
},
{
"id": "mp-29937",
"created_at": "2022-09-04T14:46:25.480389Z",
"structure_string": "Ho5 Re2 O12\n1.0\n2.830003 6.207761 0.000000\n-2.830003 6.207761 0.000000\n0.000000 2.313725 7.160606\nHo Re O\n5 2 12\ndirect\n0.314114 0.314114 0.824103 Ho\n0.685886 0.685886 0.175897 Ho\n0.000000 0.000000 0.500000 Ho\n0.696912 0.696912 0.640911 Ho\n0.303088 0.303088 0.359089 Ho\n0.214386 0.785614 0.000000 Re\n0.785614 0.214386 0.000000 Re\n0.499165 0.499165 0.178344 O\n0.500835 0.500835 0.821656 O\n0.001239 0.001239 0.206961 O\n0.998761 0.998761 0.793039 O\n0.912406 0.419072 0.914697 O\n0.580928 0.087594 0.085303 O\n0.087594 0.580928 0.085303 O\n0.593842 0.098001 0.573755 O\n0.901999 0.406158 0.426245 O\n0.406158 0.901999 0.426245 O\n0.098001 0.593842 0.573755 O\n0.419072 0.912406 0.914697 O\n",
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"formula_full": "Ho5 Re2 O12",
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{
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