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{
"id": "mp-636380",
"created_at": "2022-09-04T14:42:55.479536Z",
"structure_string": "Li2 Mo4 O8\n1.0\n4.465585 4.444755 0.000000\n-4.465585 4.444755 0.000000\n0.000000 4.402945 4.565821\nLi Mo O\n2 4 8\ndirect\n0.869490 0.130510 0.750000 Li\n0.130510 0.869490 0.250000 Li\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.714301 0.729293 0.524205 O\n0.262523 0.726600 0.524117 O\n0.285699 0.270707 0.475795 O\n0.729293 0.714301 0.024205 O\n0.737477 0.273400 0.475883 O\n0.726600 0.262523 0.024117 O\n0.270707 0.285699 0.975795 O\n0.273400 0.737477 0.975883 O\n",
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{
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"structure_string": "Tl2 Fe2 O4\n1.0\n5.298296 -3.042153 0.000000\n5.298296 3.042153 0.000000\n3.551565 0.000000 4.971219\nTl Fe O\n2 2 4\ndirect\n0.878178 0.878178 0.878178 Tl\n0.121822 0.121822 0.121822 Tl\n0.624638 0.624638 0.624638 Fe\n0.375362 0.375362 0.375362 Fe\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1045514",
"created_at": "2022-09-04T14:40:28.690717Z",
"structure_string": "Li2 Cr4 O8\n1.0\n-2.914931 2.982381 4.100589\n2.914931 -2.982381 4.100589\n2.914931 2.982381 -4.100589\nLi Cr O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.878863 0.128863 0.750000 Cr\n0.121137 0.871137 0.250000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.248949 0.263533 0.514584 O\n0.248949 0.734365 0.985416 O\n0.749401 0.744420 0.004981 O\n0.751051 0.736467 0.485416 O\n0.760561 0.255580 0.504981 O\n0.751051 0.265635 0.014584 O\n0.239439 0.744420 0.495019 O\n0.250599 0.255580 0.995019 O\n",
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{
"id": "mp-752901",
"created_at": "2022-09-04T14:48:07.362036Z",
"structure_string": "Li6 V4 F16\n1.0\n5.443925 0.000000 0.000000\n0.000000 6.124028 0.000000\n0.000000 0.700362 9.468723\nLi V F\n6 4 16\ndirect\n0.520778 0.875068 0.723617 Li\n0.979222 0.875068 0.223617 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.020778 0.124932 0.776383 Li\n0.479222 0.124932 0.276383 Li\n0.010693 0.626319 0.627796 V\n0.489307 0.626319 0.127796 V\n0.510693 0.373681 0.872204 V\n0.989307 0.373681 0.372204 V\n0.862402 0.899312 0.690896 F\n0.637598 0.899312 0.190896 F\n0.338718 0.760874 0.575364 F\n0.652708 0.666068 0.931745 F\n0.161282 0.760874 0.075364 F\n0.847292 0.666068 0.431745 F\n0.181079 0.542514 0.816857 F\n0.318921 0.542514 0.316857 F\n0.681079 0.457486 0.683143 F\n0.818921 0.457486 0.183143 F\n0.152708 0.333932 0.568255 F\n0.838718 0.239126 0.924636 F\n0.347292 0.333932 0.068255 F\n0.661282 0.239126 0.424636 F\n0.362402 0.100688 0.809104 F\n0.137598 0.100688 0.309104 F\n",
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{
"id": "mp-756819",
"created_at": "2022-09-04T14:45:31.173847Z",
"structure_string": "Ba1 V8 O16\n1.0\n5.780193 0.000000 0.000000\n1.443606 7.255145 0.000000\n1.446462 0.000694 7.257876\nBa V O\n1 8 16\ndirect\n0.212318 0.000081 0.000555 Ba\n0.081285 0.185132 0.481725 V\n0.583952 0.181953 0.474310 V\n0.322877 0.517282 0.184992 V\n0.820485 0.526730 0.181834 V\n0.175066 0.481850 0.815235 V\n0.673963 0.474007 0.817806 V\n0.415411 0.815532 0.516841 V\n0.911150 0.817438 0.527112 V\n0.395044 0.044651 0.353212 O\n0.901262 0.043610 0.354906 O\n0.079592 0.374395 0.293785 O\n0.581189 0.377621 0.296213 O\n0.077572 0.647288 0.044087 O\n0.572465 0.644594 0.043965 O\n0.269193 0.294494 0.625466 O\n0.767296 0.295192 0.622732 O\n0.226414 0.706110 0.374608 O\n0.729856 0.704197 0.377006 O\n0.417378 0.353219 0.956128 O\n0.923220 0.354722 0.955853 O\n0.416143 0.625895 0.705205 O\n0.915594 0.622185 0.704782 O\n0.594447 0.955984 0.644285 O\n0.099405 0.955838 0.647357 O\n",
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{
"id": "mp-754729",
"created_at": "2022-09-04T14:39:10.781781Z",
"structure_string": "V6 O8 F4\n1.0\n-4.717782 -0.000040 0.000056\n0.000110 4.637757 -5.967290\n-0.000004 -4.739407 -3.061355\nV O F\n6 8 4\ndirect\n0.534688 0.676866 0.179773 V\n0.465318 0.989797 0.486886 V\n0.500027 0.333355 0.833283 V\n0.965324 0.676872 0.679750 V\n0.000016 0.333353 0.333376 V\n0.034690 0.989800 0.986867 V\n0.811968 0.442275 0.636657 O\n0.796891 0.775505 0.974433 O\n0.703083 0.775485 0.474367 O\n0.688022 0.442329 0.136667 O\n0.311969 0.224413 0.530023 O\n0.296847 0.891152 0.192238 O\n0.188021 0.224358 0.030012 O\n0.203130 0.891173 0.692302 O\n0.795864 0.091243 0.290489 F\n0.704137 0.091237 0.790462 F\n0.295801 0.575394 0.876195 F\n0.204203 0.575393 0.376219 F\n",
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{
"id": "mp-25576",
"created_at": "2022-09-04T14:44:10.333076Z",
"structure_string": "Li2 Mo4 O8\n1.0\n5.415716 0.014311 3.154634\n1.752709 5.243638 3.269525\n-0.043187 0.110184 6.384613\nLi Mo O\n2 4 8\ndirect\n0.119078 0.130920 0.119077 Li\n0.880920 0.869083 0.880921 Li\n0.500000 0.500000 0.500000 Mo\n0.500000 0.000001 0.500000 Mo\n0.000002 0.499999 0.499999 Mo\n0.499999 0.500000 0.000002 Mo\n0.251788 0.259268 0.712037 O\n0.744219 0.722768 0.746643 O\n0.748213 0.740733 0.287963 O\n0.253357 0.713631 0.255782 O\n0.255782 0.277232 0.253358 O\n0.287963 0.723092 0.748213 O\n0.746644 0.286369 0.744219 O\n0.712037 0.276908 0.251788 O\n",
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{
"id": "mp-1103893",
"created_at": "2022-09-04T14:43:16.683369Z",
"structure_string": "Lu4 Mn2 Se8\n1.0\n0.000000 5.720318 5.720318\n5.720318 0.000000 5.720318\n5.720318 5.720318 0.000000\nLu Mn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.862546 0.379151 0.379151 Se\n0.379151 0.862546 0.379151 Se\n0.379151 0.379151 0.862546 Se\n0.379151 0.379151 0.379151 Se\n0.387454 0.870849 0.870849 Se\n0.870849 0.387454 0.870849 Se\n0.870849 0.870849 0.387454 Se\n0.870849 0.870849 0.870849 Se\n",
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{
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"structure_string": "Na2 V12 O26\n1.0\n-0.000113 3.728913 0.000365\n-11.168010 1.864751 0.033746\n-4.285721 0.001128 11.112588\nNa V O\n2 12 26\ndirect\n0.173046 0.652149 0.718663 Na\n0.822339 0.349371 0.281817 Na\n0.055037 0.891692 0.965999 V\n0.562361 0.875097 0.772455 V\n0.575314 0.855415 0.483937 V\n0.075419 0.855575 0.283892 V\n0.772575 0.451886 0.920837 V\n0.751250 0.490939 0.605525 V\n0.241429 0.508849 0.393215 V\n0.221992 0.547950 0.077494 V\n0.927910 0.144176 0.716146 V\n0.428610 0.143927 0.515795 V\n0.440340 0.124364 0.227858 V\n0.948873 0.108545 0.034042 V\n0.554018 0.893694 0.933292 O\n0.042367 0.916004 0.783908 O\n0.546431 0.914519 0.606631 O\n0.066056 0.875194 0.443052 O\n0.642244 0.717149 0.814473 O\n0.556526 0.893552 0.303062 O\n0.045656 0.910873 0.112560 O\n0.655797 0.692535 0.554997 O\n0.249805 0.493968 0.933566 O\n0.154400 0.693796 0.329234 O\n0.750819 0.491730 0.760089 O\n0.142767 0.709982 0.024955 O\n0.247298 0.498792 0.570158 O\n0.746507 0.500620 0.428710 O\n0.854818 0.289919 0.973584 O\n0.240754 0.509227 0.238197 O\n0.844733 0.305831 0.671097 O\n0.743078 0.504541 0.065326 O\n0.347522 0.306574 0.443749 O\n0.955234 0.089067 0.887679 O\n0.447356 0.107021 0.696797 O\n0.357669 0.281794 0.186777 O\n0.939641 0.124020 0.557112 O\n0.462262 0.082889 0.394194 O\n0.960481 0.083347 0.215666 O\n0.449553 0.106403 0.067662 O\n",
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{
"id": "mp-778819",
"created_at": "2022-09-04T14:42:19.946904Z",
"structure_string": "Li2 Mn2 F6\n1.0\n3.792646 -5.176186 0.000000\n3.792646 5.176186 0.000000\n0.000000 0.000000 3.242471\nLi Mn F\n2 2 6\ndirect\n0.499826 0.500174 0.000000 Li\n0.991988 0.008012 0.000000 Li\n0.000697 0.502943 0.500000 Mn\n0.497057 0.999303 0.500000 Mn\n0.192239 0.448765 0.000000 F\n0.450499 0.193836 0.000000 F\n0.861455 0.138545 0.500000 F\n0.137651 0.862349 0.500000 F\n0.806164 0.549501 0.000000 F\n0.551235 0.807761 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:41:49.836285Z",
"structure_string": "Li4 V3 Co3 Sb2 O16\n1.0\n5.958888 0.000000 0.000000\n-2.973579 5.211908 0.000000\n-0.033037 -0.161192 9.744464\nLi V Co Sb O\n4 3 3 2 16\ndirect\n0.670327 0.337021 0.093506 Li\n0.996398 0.994389 0.004072 Li\n0.004780 0.999335 0.515959 Li\n0.338678 0.677921 0.602877 Li\n0.823890 0.648464 0.778056 V\n0.655300 0.816172 0.289804 V\n0.171697 0.828834 0.278144 V\n0.829459 0.172380 0.789260 Co\n0.342658 0.173505 0.788895 Co\n0.171020 0.341495 0.291694 Co\n0.657271 0.319518 0.514349 Sb\n0.329686 0.662163 0.005855 Sb\n0.820810 0.146678 0.399791 O\n0.518697 0.038124 0.649873 O\n0.687239 0.372621 0.894147 O\n0.984549 0.972139 0.703059 O\n0.996805 0.978970 0.197029 O\n0.327040 0.160315 0.402962 O\n0.967665 0.496193 0.644812 O\n0.527278 0.496313 0.645882 O\n0.163056 0.322840 0.915576 O\n0.826952 0.660592 0.396046 O\n0.502331 0.541229 0.162212 O\n0.043061 0.528239 0.157444 O\n0.340487 0.701276 0.393669 O\n0.662172 0.825012 0.909143 O\n0.478599 0.961646 0.159993 O\n0.162396 0.826617 0.908047 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-O-Sb-V",
"density": 4.701739390499383,
"density_atomic": 0.09252053003849646,
"volume": 302.63553384691596,
"volume_molar": 6.508977799299545,
"formula_full": "Li4 V3 Co3 Sb2 O16",
"formula_reduced": "Li4V3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"energy_per_atom": -7.225356461785714,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.30398093,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9999695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.715000Z",
"spacegroup": 1
},
{
"id": "mp-1216990",
"created_at": "2022-09-04T14:40:37.136490Z",
"structure_string": "U10 Cl2 O24\n1.0\n4.165411 0.000000 0.000000\n0.000000 7.154015 0.000000\n0.000000 0.000000 19.826213\nU Cl O\n10 2 24\ndirect\n0.000000 0.213324 0.853627 U\n0.000000 0.786676 0.146373 U\n0.000000 0.213324 0.646373 U\n0.000000 0.786676 0.353627 U\n0.000000 0.332051 0.429523 U\n0.000000 0.667949 0.570477 U\n0.000000 0.332051 0.070477 U\n0.000000 0.667949 0.929523 U\n0.000000 0.238959 0.250000 U\n0.000000 0.761041 0.750000 U\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.625212 0.048780 O\n0.000000 0.374788 0.951220 O\n0.000000 0.625212 0.451220 O\n0.000000 0.374788 0.548780 O\n0.000000 0.104299 0.145408 O\n0.000000 0.895701 0.854592 O\n0.000000 0.104299 0.354592 O\n0.000000 0.895701 0.645408 O\n0.500000 0.212610 0.855039 O\n0.500000 0.787390 0.144961 O\n0.500000 0.212610 0.644961 O\n0.500000 0.787390 0.355039 O\n0.500000 0.232494 0.250000 O\n0.500000 0.767506 0.750000 O\n0.000000 0.873496 0.250000 O\n0.000000 0.126504 0.750000 O\n0.500000 0.325237 0.430356 O\n0.500000 0.674763 0.569644 O\n0.500000 0.325237 0.069644 O\n0.500000 0.674763 0.930356 O\n0.000000 0.474187 0.171444 O\n0.000000 0.525813 0.828556 O\n0.000000 0.474187 0.328556 O\n0.000000 0.525813 0.671444 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-U",
"density": 7.968606249109335,
"density_atomic": 0.06093334602448743,
"volume": 590.8095049553424,
"volume_molar": 9.883161114408303,
"formula_full": "U10 Cl2 O24",
"formula_reduced": "U5ClO12",
"formula_anonymous": "AB5C12",
"energy": -365.98538675,
"energy_per_atom": -10.166260743055554,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -348.26938675,
"band_gap": 0.0,
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"total_magnetization": 9.99997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.903000Z",
"spacegroup": 51
}
]
}