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{
"id": "mp-1222384",
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"structure_string": "Li1 Ti4 O8\n1.0\n0.000000 3.827301 0.000000\n0.069989 0.000000 6.493042\n5.996566 1.913651 -2.001254\nLi Ti O\n1 4 8\ndirect\n0.324439 0.000000 0.000000 Li\n0.304449 0.292580 0.406106 Ti\n0.710555 0.707420 0.593894 Ti\n0.410436 0.689133 0.202287 Ti\n0.612723 0.310867 0.797713 Ti\n0.134048 0.311836 0.731306 O\n0.865353 0.688164 0.268694 O\n0.354839 0.001402 0.281914 O\n0.636752 0.998598 0.718086 O\n0.239033 0.651431 0.527247 O\n0.766281 0.348569 0.472753 O\n0.430478 0.343744 0.110136 O\n0.540614 0.656256 0.889864 O\n",
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{
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{
"id": "mp-1191849",
"created_at": "2022-09-04T14:48:10.580272Z",
"structure_string": "Cu8 Sn4 Se12\n1.0\n6.115294 3.534937 0.000000\n-6.115294 3.534937 0.000000\n0.000000 2.304740 13.259942\nCu Sn Se\n8 4 12\ndirect\n0.084837 0.919717 0.741447 Cu\n0.919717 0.084837 0.241447 Cu\n0.233807 0.740120 0.243460 Cu\n0.740120 0.233807 0.743460 Cu\n0.154750 0.313509 0.491517 Cu\n0.313509 0.154750 0.991517 Cu\n0.835697 0.656954 0.492045 Cu\n0.656954 0.835697 0.992045 Cu\n0.496088 0.003500 0.500832 Sn\n0.003500 0.496088 0.000832 Sn\n0.426328 0.576658 0.749583 Sn\n0.576658 0.426328 0.249583 Sn\n0.117267 0.967198 0.559957 Se\n0.967198 0.117267 0.059957 Se\n0.476542 0.615473 0.548159 Se\n0.615473 0.476542 0.048159 Se\n0.559958 0.039782 0.299034 Se\n0.039782 0.559958 0.799034 Se\n0.833412 0.327427 0.560947 Se\n0.327427 0.833412 0.060947 Se\n0.391627 0.200179 0.809880 Se\n0.200179 0.391627 0.309880 Se\n0.750630 0.912139 0.810440 Se\n0.912139 0.750630 0.310440 Se\n",
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"volume": 573.2850801894294,
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"formula_full": "Cu8 Sn4 Se12",
"formula_reduced": "Cu2SnSe3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:38:26.831000Z",
"spacegroup": 9
},
{
"id": "mp-1519063",
"created_at": "2022-09-04T14:48:10.587258Z",
"structure_string": "Ca1 Nd1 Co4 O12\n1.0\n0.000000 3.733775 3.766169\n0.000000 -3.733775 3.766169\n7.523884 0.000000 0.000000\nCa Nd Co O\n1 1 4 12\ndirect\n0.494024 0.494024 0.500000 Ca\n0.007409 0.007409 0.000000 Nd\n0.500438 0.997012 0.746037 Co\n0.500438 0.997012 0.253963 Co\n0.997012 0.500438 0.253963 Co\n0.997012 0.500438 0.746037 Co\n0.738222 0.263333 0.751361 O\n0.263333 0.738222 0.751361 O\n0.263333 0.738222 0.248639 O\n0.738222 0.263333 0.248639 O\n0.772702 0.772702 0.773180 O\n0.234632 0.234632 0.736691 O\n0.234632 0.234632 0.263309 O\n0.772702 0.772702 0.226820 O\n0.477742 0.013133 0.000000 O\n0.517592 0.976921 0.500000 O\n0.013133 0.477742 0.000000 O\n0.976921 0.517592 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-Nd-O",
"density": 4.803002677987401,
"density_atomic": 0.0850653063673573,
"volume": 211.60212980679117,
"volume_molar": 7.0794322822904885,
"formula_full": "Ca1 Nd1 Co4 O12",
"formula_reduced": "CaNd(CoO3)4",
"formula_anonymous": "ABC4D12",
"energy": -119.72000724,
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{
"id": "mp-17832",
"created_at": "2022-09-04T14:48:10.609806Z",
"structure_string": "Rb4 Ba4 P4 O16\n1.0\n5.805881 0.000000 0.000000\n0.000000 7.949876 0.000000\n0.000000 0.000000 10.262227\nRb Ba P O\n4 4 4 16\ndirect\n0.750000 0.656297 0.084267 Rb\n0.250000 0.843703 0.584267 Rb\n0.250000 0.343703 0.915733 Rb\n0.750000 0.156297 0.415733 Rb\n0.250000 0.000755 0.191708 Ba\n0.250000 0.500755 0.308292 Ba\n0.750000 0.499245 0.691708 Ba\n0.750000 0.999245 0.808292 Ba\n0.250000 0.270269 0.585824 P\n0.750000 0.729731 0.414176 P\n0.250000 0.770269 0.914176 P\n0.750000 0.229731 0.085824 P\n0.528939 0.791022 0.341523 O\n0.028939 0.208978 0.658477 O\n0.971061 0.291022 0.158477 O\n0.471061 0.708978 0.841523 O\n0.471061 0.208978 0.658477 O\n0.971061 0.791022 0.341523 O\n0.028939 0.708978 0.841523 O\n0.528939 0.291022 0.158477 O\n0.250000 0.466708 0.581482 O\n0.750000 0.533292 0.418518 O\n0.250000 0.966708 0.918518 O\n0.750000 0.033292 0.081482 O\n0.750000 0.300313 0.943141 O\n0.250000 0.699687 0.056859 O\n0.750000 0.800313 0.556859 O\n0.250000 0.199687 0.443141 O\n",
"nsites": 28,
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"volume": 473.66369854072076,
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"formula_full": "Rb4 Ba4 P4 O16",
"formula_reduced": "RbBaPO4",
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"energy": -197.18917484,
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"updated_at": "2021-11-28T01:38:27.327000Z",
"spacegroup": 62
},
{
"id": "mp-27500",
"created_at": "2022-09-04T14:48:10.765674Z",
"structure_string": "Na4 S4 O8\n1.0\n6.758463 0.000000 0.000000\n0.000000 6.497521 0.000000\n0.000000 3.189471 5.851068\nNa S O\n4 4 8\ndirect\n0.148490 0.263644 0.022851 Na\n0.851510 0.736356 0.977149 Na\n0.148490 0.736356 0.477149 Na\n0.851510 0.263644 0.522851 Na\n0.337139 0.191056 0.571739 S\n0.337139 0.808944 0.928261 S\n0.662861 0.808944 0.428261 S\n0.662861 0.191056 0.071739 S\n0.237816 0.114400 0.413613 O\n0.237816 0.885600 0.086387 O\n0.762184 0.885600 0.586387 O\n0.762184 0.114400 0.913613 O\n0.185384 0.319818 0.642249 O\n0.814616 0.319818 0.142249 O\n0.814616 0.680182 0.357751 O\n0.185384 0.680182 0.857751 O\n",
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"volume": 256.93944268743314,
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"formula_full": "Na4 S4 O8",
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"energy": -90.19731029,
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"spacegroup": 13
},
{
"id": "mp-1049234",
"created_at": "2022-09-04T14:48:10.422696Z",
"structure_string": "Ba6 Y3 Cr6 F33\n1.0\n3.954931 -6.850142 0.000000\n3.954931 6.850142 0.000000\n0.000000 0.000000 14.140209\nBa Y Cr F\n6 3 6 33\ndirect\n0.557005 0.199133 0.667223 Ba\n0.182115 0.514474 0.811014 Ba\n0.642129 0.442995 0.000556 Ba\n0.485526 0.667641 0.477681 Ba\n0.332359 0.817885 0.144348 Ba\n0.800867 0.357871 0.333889 Ba\n0.150354 0.002944 0.883484 Y\n0.852590 0.849646 0.216817 Y\n0.997056 0.147410 0.550150 Y\n0.639039 0.994431 0.889659 Cr\n0.770365 0.749174 0.724075 Cr\n0.250826 0.021192 0.390742 Cr\n0.355392 0.360961 0.222992 Cr\n0.978808 0.229635 0.057408 Cr\n0.005569 0.644608 0.556326 Cr\n0.690085 0.101656 0.025441 F\n0.507148 0.712209 0.926967 F\n0.411571 0.309915 0.358774 F\n0.095505 0.423616 0.475202 F\n0.541722 0.273555 0.179852 F\n0.923187 0.620819 0.184510 F\n0.576384 0.671889 0.141868 F\n0.379181 0.302367 0.851177 F\n0.731833 0.458278 0.513185 F\n0.262281 0.340533 0.086144 F\n0.328111 0.904495 0.808535 F\n0.898344 0.588429 0.692107 F\n0.331392 0.028113 0.001050 F\n0.035307 0.497051 0.020131 F\n0.696721 0.668608 0.334383 F\n0.287791 0.794939 0.593634 F\n0.996212 0.164762 0.899626 F\n0.078253 0.737719 0.419477 F\n0.008319 0.054668 0.398872 F\n0.971887 0.303279 0.667716 F\n0.046350 0.991681 0.732205 F\n0.502949 0.538257 0.686798 F\n0.461743 0.964693 0.353464 F\n0.168550 0.003788 0.232959 F\n0.659467 0.921747 0.752811 F\n0.726445 0.268167 0.846518 F\n0.205061 0.492852 0.260300 F\n0.916620 0.703066 0.884725 F\n0.786446 0.083380 0.218059 F\n0.945332 0.953650 0.065538 F\n0.697633 0.076813 0.517844 F\n0.835238 0.831450 0.566292 F\n0.296934 0.213554 0.551392 F\n",
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{
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"structure_string": "Na6 Al6 Si6 O24\n1.0\n6.552764 -6.575913 0.000000\n6.552764 6.575913 0.000000\n-0.046381 0.000000 9.283275\nNa Al Si O\n6 6 6 24\ndirect\n0.258814 0.738981 0.254787 Na\n0.738981 0.254787 0.258814 Na\n0.254787 0.258814 0.738981 Na\n0.238981 0.758814 0.754787 Na\n0.754787 0.238981 0.758814 Na\n0.758814 0.754787 0.238981 Na\n0.504584 0.751499 0.995237 Al\n0.995237 0.504584 0.751499 Al\n0.751499 0.995237 0.504584 Al\n0.004584 0.495237 0.251499 Al\n0.251499 0.004584 0.495237 Al\n0.495237 0.251499 0.004584 Al\n0.003299 0.750167 0.497898 Si\n0.497898 0.003299 0.750167 Si\n0.750167 0.497898 0.003299 Si\n0.503299 0.997898 0.250167 Si\n0.250167 0.503299 0.997898 Si\n0.997898 0.250167 0.503299 Si\n0.657880 0.644586 0.991694 O\n0.991694 0.657880 0.644586 O\n0.644586 0.991694 0.657880 O\n0.345872 0.651197 0.014548 O\n0.026494 0.654783 0.350798 O\n0.357546 0.969975 0.344361 O\n0.654783 0.350798 0.026494 O\n0.969975 0.344361 0.357546 O\n0.651197 0.014548 0.345872 O\n0.344361 0.357546 0.969975 O\n0.014548 0.345872 0.651197 O\n0.350798 0.026494 0.654783 O\n0.154783 0.526494 0.850798 O\n0.469975 0.857546 0.844361 O\n0.151197 0.845872 0.514548 O\n0.844361 0.469975 0.857546 O\n0.514548 0.151197 0.845872 O\n0.850798 0.154783 0.526494 O\n0.157880 0.491694 0.144586 O\n0.491694 0.144586 0.157880 O\n0.144586 0.157880 0.491694 O\n0.845872 0.514548 0.151197 O\n0.526494 0.850798 0.154783 O\n0.857546 0.844361 0.469975 O\n",
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{
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"formula_full": "Cr12 Cu8 O48",
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{
"id": "mp-7823",
"created_at": "2022-09-04T14:48:10.446032Z",
"structure_string": "V2 Ni1 Se4\n1.0\n1.697752 6.478059 0.000000\n-1.697752 6.478059 0.000000\n0.000000 2.789165 5.529605\nV Ni Se\n2 1 4\ndirect\n0.254744 0.254744 0.687403 V\n0.745256 0.745256 0.312597 V\n0.000000 0.000000 0.000000 Ni\n0.360610 0.360610 0.977861 Se\n0.639390 0.639390 0.022139 Se\n0.104846 0.104846 0.553455 Se\n0.895154 0.895154 0.446545 Se\n",
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{
"id": "mp-1045459",
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"structure_string": "Ba4 Ca2 Cu6 F28\n1.0\n5.402710 0.010509 -0.005871\n-2.687597 6.907418 -0.189842\n-0.016834 -0.032153 14.894169\nBa Ca Cu F\n4 2 6 28\ndirect\n0.129215 0.385048 0.622145 Ba\n0.258212 0.386032 0.123321 Ba\n0.870719 0.614324 0.377801 Ba\n0.745934 0.615007 0.878644 Ba\n0.416804 0.999186 0.749986 Ca\n0.581446 0.996689 0.250463 Ca\n0.097185 0.238775 0.875814 Cu\n0.901685 0.759508 0.125147 Cu\n0.142041 0.239800 0.375575 Cu\n0.858480 0.759222 0.625839 Cu\n0.502252 0.001185 0.999672 Cu\n0.499604 0.999620 0.500633 Cu\n0.920631 0.979390 0.345572 F\n0.870812 0.263451 0.455649 F\n0.127639 0.735704 0.545218 F\n0.666118 0.494714 0.594751 F\n0.610147 0.111316 0.614593 F\n0.499646 0.888679 0.885310 F\n0.395512 0.256727 0.955479 F\n0.941937 0.016112 0.155684 F\n0.359007 0.318724 0.778963 F\n0.334658 0.503415 0.408099 F\n0.825879 0.246670 0.791603 F\n0.170746 0.503111 0.908445 F\n0.418628 0.244369 0.292158 F\n0.173618 0.751257 0.210563 F\n0.504068 0.113095 0.115165 F\n0.633946 0.679004 0.224783 F\n0.143448 0.837104 0.021483 F\n0.079340 0.020202 0.655792 F\n0.869337 0.168914 0.982288 F\n0.692101 0.832496 0.521982 F\n0.603311 0.739915 0.043902 F\n0.583360 0.753820 0.710060 F\n0.957913 0.317557 0.276981 F\n0.304620 0.165530 0.480127 F\n0.389540 0.888481 0.386740 F\n0.057545 0.979033 0.844630 F\n0.045920 0.681358 0.723860 F\n0.832255 0.499862 0.092630 F\n",
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{
"id": "mp-1234347",
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"structure_string": "Mg1 V4 P4 O20\n1.0\n4.922744 -0.003378 1.792524\n1.500723 9.528926 3.348553\n-0.047112 -0.016760 7.350080\nMg V P O\n1 4 4 20\ndirect\n0.000000 0.750000 0.750000 Mg\n0.036279 0.481241 0.017771 V\n0.000000 0.750000 0.250000 V\n0.500000 0.249999 0.750000 V\n0.963722 0.018759 0.482229 V\n0.599946 0.052504 0.186220 P\n0.400055 0.447497 0.313780 P\n0.352783 0.944323 0.813401 P\n0.647218 0.555678 0.686599 P\n0.290653 0.069627 0.289696 O\n0.242663 0.400058 0.211504 O\n0.035271 0.834394 0.425739 O\n0.271930 0.854966 0.031450 O\n0.285401 0.602218 0.320865 O\n0.296892 0.102788 0.802250 O\n0.358306 0.351730 0.529226 O\n0.197727 0.339287 0.906437 O\n0.757338 0.099942 0.288496 O\n0.180669 0.918335 0.695504 O\n0.709348 0.430373 0.210305 O\n0.336456 0.596900 0.780769 O\n0.802272 0.160713 0.593564 O\n0.641693 0.148270 0.970775 O\n0.819331 0.581666 0.804496 O\n0.714600 0.897781 0.179135 O\n0.728070 0.645035 0.468550 O\n0.964730 0.665605 0.074261 O\n0.663545 0.903099 0.719230 O\n0.703109 0.397212 0.697750 O\n",
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]
}