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{
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{
"id": "mp-754497",
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"structure_string": "Mn6 O10 F2\n1.0\n3.016235 0.000000 0.000000\n0.000000 6.429207 0.000000\n0.000000 3.207466 9.654072\nMn O F\n6 10 2\ndirect\n0.000000 0.992987 0.014325 Mn\n0.500000 0.813191 0.339547 Mn\n0.500000 0.501016 0.999468 Mn\n0.000000 0.664827 0.667967 Mn\n0.000000 0.347913 0.328415 Mn\n0.500000 0.173704 0.652220 Mn\n0.500000 0.933186 0.136718 O\n0.000000 0.305521 0.998897 O\n0.000000 0.696819 0.998544 O\n0.000000 0.359146 0.666073 O\n0.500000 0.735215 0.538952 O\n0.500000 0.397501 0.201807 O\n0.500000 0.268889 0.457046 O\n0.500000 0.602293 0.795391 O\n0.000000 0.974567 0.666779 O\n0.000000 0.635483 0.335110 O\n0.000000 0.031898 0.333849 F\n0.500000 0.065846 0.868892 F\n",
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{
"id": "mp-1225754",
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"structure_string": "Dy2 Ga2 Ni2\n1.0\n-4.190520 0.000000 0.000000\n-2.095260 -3.239957 3.629621\n2.095260 3.595359 3.964778\nDy Ga Ni\n2 2 2\ndirect\n0.745944 0.697437 0.189325 Dy\n0.254056 0.302563 0.810675 Dy\n0.576346 0.247292 0.399983 Ga\n0.423654 0.752708 0.600017 Ga\n0.045284 0.111191 0.201758 Ni\n0.954716 0.888809 0.798242 Ni\n",
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{
"id": "mp-9060",
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"structure_string": "Rb1 Pd1 F3\n1.0\n4.345685 0.000000 0.000000\n0.000000 4.345685 0.000000\n0.000000 0.000000 4.345685\nRb Pd F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
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{
"id": "mp-568762",
"created_at": "2022-09-04T14:46:53.842319Z",
"structure_string": "Na32 Ge16 Se40\n1.0\n12.208722 0.000000 0.000000\n0.000000 13.304119 0.000000\n0.000000 0.685648 14.332960\nNa Ge Se\n32 16 40\ndirect\n0.880772 0.094808 0.558916 Na\n0.590200 0.514030 0.231109 Na\n0.409800 0.485970 0.768891 Na\n0.089406 0.803145 0.145166 Na\n0.134467 0.612634 0.536931 Na\n0.090200 0.485970 0.268891 Na\n0.878988 0.911025 0.949036 Na\n0.839100 0.987502 0.231537 Na\n0.121012 0.088975 0.050964 Na\n0.589406 0.196855 0.354834 Na\n0.621012 0.911025 0.449036 Na\n0.660900 0.987502 0.731537 Na\n0.857109 0.706767 0.342988 Na\n0.119228 0.905192 0.441084 Na\n0.365533 0.612634 0.036931 Na\n0.909800 0.514030 0.731109 Na\n0.634467 0.387366 0.963069 Na\n0.642891 0.706767 0.842988 Na\n0.910594 0.196855 0.854834 Na\n0.160900 0.012498 0.768463 Na\n0.410594 0.803145 0.645166 Na\n0.865787 0.576486 0.071744 Na\n0.339100 0.012498 0.268463 Na\n0.865533 0.387366 0.463069 Na\n0.134213 0.423514 0.928256 Na\n0.378988 0.088975 0.550964 Na\n0.365787 0.423514 0.428256 Na\n0.619228 0.094808 0.058916 Na\n0.142891 0.293233 0.657012 Na\n0.634213 0.576486 0.571744 Na\n0.357109 0.293233 0.157012 Na\n0.380772 0.905192 0.941084 Na\n0.834746 0.777145 0.578345 Ge\n0.702214 0.323081 0.714187 Ge\n0.665254 0.777145 0.078345 Ge\n0.202214 0.676919 0.785813 Ge\n0.948063 0.827234 0.712163 Ge\n0.165254 0.222855 0.421655 Ge\n0.551937 0.827234 0.212163 Ge\n0.297786 0.676919 0.285813 Ge\n0.591215 0.277455 0.580289 Ge\n0.448063 0.172766 0.787837 Ge\n0.797786 0.323081 0.214187 Ge\n0.908785 0.277455 0.080289 Ge\n0.091215 0.722545 0.919711 Ge\n0.334746 0.222855 0.921655 Ge\n0.051937 0.172766 0.287837 Ge\n0.408785 0.722545 0.419711 Ge\n0.385985 0.606904 0.546195 Se\n0.631215 0.896188 0.953669 Se\n0.131215 0.103812 0.546331 Se\n0.357316 0.808054 0.167296 Se\n0.885837 0.298657 0.668024 Se\n0.868785 0.896188 0.453669 Se\n0.092261 0.289266 0.153810 Se\n0.614015 0.393096 0.453805 Se\n0.410578 0.005406 0.751422 Se\n0.592261 0.710734 0.346190 Se\n0.129377 0.890341 0.955245 Se\n0.385837 0.701343 0.831976 Se\n0.885985 0.393096 0.953805 Se\n0.589422 0.994594 0.248578 Se\n0.845273 0.787937 0.141443 Se\n0.114163 0.701343 0.331976 Se\n0.161184 0.515743 0.734297 Se\n0.907739 0.710734 0.846190 Se\n0.881045 0.612121 0.536999 Se\n0.338816 0.515743 0.234297 Se\n0.345273 0.212063 0.358557 Se\n0.857316 0.191946 0.332704 Se\n0.661184 0.484257 0.765703 Se\n0.089422 0.005406 0.251422 Se\n0.370623 0.890341 0.455245 Se\n0.154727 0.212063 0.858557 Se\n0.381045 0.387879 0.963001 Se\n0.642684 0.191946 0.832704 Se\n0.614163 0.298657 0.168024 Se\n0.870623 0.109659 0.044755 Se\n0.142684 0.808054 0.667296 Se\n0.618955 0.612121 0.036999 Se\n0.910578 0.994594 0.748578 Se\n0.118955 0.387879 0.463001 Se\n0.114015 0.606904 0.046195 Se\n0.407739 0.289266 0.653810 Se\n0.838816 0.484257 0.265703 Se\n0.368785 0.103812 0.046331 Se\n0.654727 0.787937 0.641443 Se\n0.629377 0.109659 0.544755 Se\n",
"nsites": 88,
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"elements": [
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"volume": 2328.0495221897695,
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"formula_full": "Na32 Ge16 Se40",
"formula_reduced": "Na4Ge2Se5",
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{
"id": "mp-1228243",
"created_at": "2022-09-04T14:46:53.849455Z",
"structure_string": "Ba4 Sr2 Y3 Sb3 O18\n1.0\n5.993008 0.000000 0.000000\n-0.006663 5.999715 0.000000\n-2.990861 -2.980408 12.724574\nBa Sr Y Sb O\n4 2 3 3 18\ndirect\n0.250788 0.249813 0.000410 Ba\n0.917152 0.917180 0.334368 Ba\n0.582608 0.582413 0.664879 Ba\n0.749360 0.751210 0.000838 Ba\n0.410888 0.420828 0.335737 Sr\n0.078117 0.088129 0.670560 Sr\n0.166594 0.666553 0.832342 Y\n0.833091 0.333896 0.167951 Y\n0.499692 0.000217 0.500141 Y\n0.000435 0.499992 0.500122 Sb\n0.666011 0.165767 0.831943 Sb\n0.333989 0.834109 0.167784 Sb\n0.894956 0.921032 0.831262 O\n0.559866 0.586501 0.169140 O\n0.226838 0.252933 0.500638 O\n0.089030 0.590638 0.657296 O\n0.754919 0.254565 0.990266 O\n0.422209 0.924229 0.325294 O\n0.775585 0.748051 0.500806 O\n0.437730 0.410660 0.831497 O\n0.109257 0.082662 0.168870 O\n0.576833 0.077880 0.674581 O\n0.245000 0.745716 0.009407 O\n0.910430 0.411666 0.342311 O\n0.577029 0.056994 0.160631 O\n0.247260 0.715813 0.489816 O\n0.912452 0.383797 0.822791 O\n0.421084 0.942915 0.837246 O\n0.093423 0.607884 0.174776 O\n0.757373 0.275955 0.506295 O\n",
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{
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{
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"structure_string": "Na1 Sn1 S2\n1.0\n6.944561 -1.953358 0.000000\n6.944561 1.953358 0.000000\n6.395123 0.000000 3.338405\nNa Sn S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sn\n0.743218 0.743218 0.743218 S\n0.256782 0.256782 0.256782 S\n",
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{
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{
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{
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"structure_string": "Li4 C1 O4\n1.0\n2.190815 4.580212 0.000000\n-2.190815 4.580212 0.000000\n0.000000 4.332066 4.568938\nLi C O\n4 1 4\ndirect\n0.833693 0.477798 0.655909 Li\n0.522202 0.166307 0.344091 Li\n0.242132 0.405186 0.012379 Li\n0.594814 0.757868 0.987621 Li\n0.047518 0.952482 0.000000 C\n0.981178 0.267945 0.000457 O\n0.120215 0.642534 0.250335 O\n0.732055 0.018822 0.999543 O\n0.357466 0.879785 0.749665 O\n",
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{
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"is_magnetic": true,
"total_magnetization": 1.3873391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.967000Z",
"spacegroup": 223
},
{
"id": "mp-1213696",
"created_at": "2022-09-04T14:46:53.867799Z",
"structure_string": "Cs4 Co4 P4 O16\n1.0\n5.545706 0.000000 0.000000\n0.000000 9.436704 0.000000\n0.000000 0.029124 9.486366\nCs Co P O\n4 4 4 16\ndirect\n0.001517 0.000680 0.189445 Cs\n0.501517 0.999320 0.810555 Cs\n0.031378 0.506798 0.293973 Cs\n0.531378 0.493202 0.706027 Cs\n0.530616 0.324904 0.080945 Co\n0.030616 0.675096 0.919055 Co\n0.001131 0.165269 0.588654 Co\n0.501131 0.834731 0.411346 Co\n0.527597 0.692381 0.084794 P\n0.027597 0.307619 0.915206 P\n0.501839 0.189085 0.404002 P\n0.001839 0.810915 0.595998 P\n0.080162 0.275881 0.758429 O\n0.580162 0.724119 0.241571 O\n0.019514 0.468655 0.937807 O\n0.519514 0.531345 0.062193 O\n0.229016 0.239679 0.008577 O\n0.729016 0.760321 0.991423 O\n0.522550 0.033926 0.350759 O\n0.022550 0.966074 0.649241 O\n0.578233 0.290386 0.282717 O\n0.078233 0.709614 0.717283 O\n0.236893 0.224728 0.444557 O\n0.736893 0.775272 0.555443 O\n0.281239 0.759811 0.040291 O\n0.781239 0.240189 0.959709 O\n0.669316 0.216578 0.532676 O\n0.169316 0.783422 0.467324 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cs-O-P",
"density": 3.8373051838347525,
"density_atomic": 0.05640024362093146,
"volume": 496.45175627589913,
"volume_molar": 10.677508417295277,
"formula_full": "Cs4 Co4 P4 O16",
"formula_reduced": "CsCoPO4",
"formula_anonymous": "ABCD4",
"energy": -199.16729477,
"energy_per_atom": -7.113117670357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.62329477,
"band_gap": 3.146,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.629000Z",
"spacegroup": 4
}
]
}