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{
"id": "mp-1093744",
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"structure_string": "Sc1 Ag2 Sn1\n1.0\n-5.408726 5.766432 8.279956\n5.408726 -5.766432 8.279956\n5.408726 5.766432 -8.279956\nSc Ag Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.250087 0.250087 Ag\n0.000000 0.749913 0.749913 Ag\n0.000000 0.500000 0.500000 Sn\n",
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{
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{
"id": "mp-760110",
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"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n6.584202 0.000000 0.000000\n-0.063958 8.594603 0.000000\n-0.054437 -0.788585 9.922097\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.743452 0.901303 0.387869 Li\n0.746288 0.909173 0.877016 Li\n0.516329 0.724288 0.130205 Li\n0.983361 0.726134 0.611559 Li\n0.518756 0.725243 0.611308 Li\n0.254666 0.655020 0.400824 Li\n0.463758 0.279205 0.378603 Li\n0.035861 0.279135 0.378053 Li\n0.468977 0.274273 0.875481 Li\n0.030461 0.273375 0.875538 Li\n0.252180 0.095204 0.119621 Li\n0.250832 0.095088 0.616552 Li\n0.999983 0.732546 0.143934 Mn\n0.255616 0.655436 0.875446 Mn\n0.749499 0.341647 0.112257 Mn\n0.750107 0.339633 0.609217 Mn\n0.748358 0.591810 0.362631 P\n0.750553 0.589966 0.861525 P\n0.250214 0.409308 0.141317 P\n0.250168 0.410697 0.638313 P\n0.245504 0.964284 0.351572 C\n0.247751 0.966424 0.852649 C\n0.748661 0.035423 0.148868 C\n0.750319 0.032868 0.648783 C\n0.251064 0.929985 0.473641 O\n0.748061 0.889275 0.181534 O\n0.244884 0.930819 0.977032 O\n0.238727 0.852942 0.252358 O\n0.750665 0.887598 0.677725 O\n0.249451 0.855128 0.755928 O\n0.939329 0.689115 0.408459 O\n0.562586 0.687573 0.412399 O\n0.938594 0.688178 0.918409 O\n0.568688 0.689721 0.916999 O\n0.251415 0.577014 0.089273 O\n0.749405 0.578452 0.201868 O\n0.250539 0.579458 0.596914 O\n0.751040 0.577142 0.704454 O\n0.250113 0.426069 0.296642 O\n0.748864 0.421815 0.404406 O\n0.250669 0.418778 0.796711 O\n0.749612 0.421969 0.907165 O\n0.064682 0.311201 0.084308 O\n0.433817 0.312691 0.084376 O\n0.433525 0.311343 0.584758 O\n0.065517 0.310499 0.583653 O\n0.747900 0.145813 0.244458 O\n0.249675 0.108949 0.318956 O\n0.750564 0.144097 0.746322 O\n0.749563 0.066781 0.024597 O\n0.249824 0.110485 0.822039 O\n0.749573 0.069626 0.525472 O\n",
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"formula_full": "Li12 Mn4 P4 C4 O28",
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"spacegroup": 1
},
{
"id": "mp-1027058",
"created_at": "2022-09-04T14:43:15.834353Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679895 -2.909663 0.000000\n1.679895 2.909663 0.000000\n0.000000 0.000000 40.048421\nTe Mo W S\n4 2 2 4\ndirect\n0.000000 0.000000 0.327812 Te\n0.333333 0.666667 0.423847 Te\n0.333333 0.666667 0.518162 Te\n0.000000 0.000000 0.232828 Te\n0.000000 0.000000 0.093887 Mo\n0.000000 0.000000 0.470997 Mo\n0.333333 0.666667 0.280327 W\n0.333333 0.666667 0.657720 W\n0.000000 0.000000 0.695598 S\n0.333333 0.666667 0.056133 S\n0.333333 0.666667 0.131615 S\n0.000000 0.000000 0.619822 S\n",
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"elements": [
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{
"id": "mp-1043016",
"created_at": "2022-09-04T14:43:15.854146Z",
"structure_string": "Ca2 Sn4 O10\n1.0\n3.924326 -0.000158 0.000000\n-1.962383 5.848909 0.000000\n0.000000 0.000000 11.977068\nCa Sn O\n2 4 10\ndirect\n0.903382 0.806695 0.750000 Ca\n0.096619 0.193306 0.250000 Ca\n0.190527 0.380973 0.598560 Sn\n0.809474 0.619028 0.401439 Sn\n0.809474 0.619028 0.098561 Sn\n0.190527 0.380973 0.901440 Sn\n0.717430 0.434934 0.250000 O\n0.282571 0.565067 0.750000 O\n0.242494 0.485034 0.072637 O\n0.757508 0.514967 0.927363 O\n0.757508 0.514967 0.572637 O\n0.242494 0.485034 0.427362 O\n0.031086 0.062110 0.621863 O\n0.968914 0.937889 0.378137 O\n0.031086 0.062110 0.878137 O\n0.968914 0.937889 0.121864 O\n",
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"formula_full": "Ca2 Sn4 O10",
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{
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"structure_string": "Nb2 S4\n1.0\n1.694661 -2.935239 0.000000\n1.694661 2.935239 0.000000\n0.000000 0.000000 14.238228\nNb S\n2 4\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.391610 S\n0.333333 0.666667 0.608390 S\n0.333333 0.666667 0.891610 S\n0.666667 0.333333 0.108390 S\n",
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{
"id": "mp-756921",
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"structure_string": "Li1 Zn1 Fe10 O16\n1.0\n10.056845 -3.030770 0.000000\n10.056845 3.030770 0.000000\n9.143480 0.000000 5.169377\nLi Zn Fe O\n1 1 10 16\ndirect\n0.499070 0.499070 0.499070 Li\n0.688121 0.688121 0.688121 Zn\n0.998641 0.998641 0.998641 Fe\n0.377056 0.377056 0.377056 Fe\n0.436539 0.939623 0.939623 Fe\n0.939623 0.939623 0.436539 Fe\n0.939623 0.436539 0.939623 Fe\n0.876248 0.876248 0.876248 Fe\n0.935577 0.437585 0.437585 Fe\n0.185626 0.185626 0.185626 Fe\n0.437585 0.935577 0.437585 Fe\n0.437585 0.437585 0.935577 Fe\n0.571467 0.571467 0.051361 O\n0.571467 0.051361 0.571467 O\n0.051361 0.571467 0.571467 O\n0.805114 0.805114 0.805114 O\n0.841537 0.294054 0.294054 O\n0.064184 0.064184 0.064184 O\n0.294054 0.841537 0.294054 O\n0.294054 0.294054 0.841537 O\n0.081658 0.531746 0.081658 O\n0.081658 0.081658 0.531746 O\n0.531746 0.081658 0.081658 O\n0.310072 0.310072 0.310072 O\n0.569977 0.569977 0.569977 O\n0.323462 0.803447 0.803447 O\n0.803447 0.803447 0.323462 O\n0.803447 0.323462 0.803447 O\n",
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{
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{
"id": "mp-1022503",
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"structure_string": "Mg12 Zr2 W2\n1.0\n4.942009 0.000000 0.000000\n0.000000 6.079064 0.000000\n0.000000 0.000000 11.148531\nMg Zr W\n12 2 2\ndirect\n0.000000 0.256270 0.070839 Mg\n0.000000 0.743730 0.070839 Mg\n0.000000 0.000000 0.328563 Mg\n0.500000 0.746804 0.427741 Mg\n0.500000 0.253196 0.427741 Mg\n0.500000 0.000000 0.175336 Mg\n0.000000 0.756270 0.570839 Mg\n0.000000 0.243730 0.570839 Mg\n0.000000 0.500000 0.828563 Mg\n0.500000 0.246804 0.927741 Mg\n0.500000 0.753196 0.927741 Mg\n0.500000 0.500000 0.675336 Mg\n0.000000 0.500000 0.300493 Zr\n0.000000 0.000000 0.800493 Zr\n0.500000 0.500000 0.198447 W\n0.500000 0.000000 0.698447 W\n",
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{
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"structure_string": "Tb16 S24\n1.0\n-4.173902 4.173902 12.488867\n4.173902 -4.173902 12.488867\n4.173902 4.173902 -12.488867\nTb S\n16 24\ndirect\n0.719493 0.597179 0.395298 Tb\n0.201880 0.324195 0.604702 Tb\n0.416330 0.916330 0.500000 Tb\n0.993930 0.625000 0.868930 Tb\n0.030507 0.925805 0.377685 Tb\n0.333670 0.333670 0.000000 Tb\n0.548120 0.652821 0.622315 Tb\n0.756070 0.125000 0.131070 Tb\n0.347179 0.969493 0.895298 Tb\n0.375000 0.243930 0.368930 Tb\n0.666330 0.666330 0.000000 Tb\n0.875000 0.006070 0.631070 Tb\n0.074195 0.451880 0.104702 Tb\n0.083670 0.583670 0.500000 Tb\n0.675805 0.280507 0.877685 Tb\n0.402821 0.798120 0.122315 Tb\n0.502207 0.255620 0.889988 S\n0.711804 0.823599 0.745759 S\n0.365632 0.612218 0.110012 S\n0.247793 0.637782 0.253414 S\n0.384368 0.994380 0.746586 S\n0.672160 0.426401 0.388205 S\n0.077840 0.966045 0.254241 S\n0.846241 0.594098 0.906360 S\n0.038196 0.283955 0.611795 S\n0.060120 0.153759 0.747857 S\n0.687738 0.939880 0.093640 S\n0.573599 0.961804 0.245759 S\n0.716045 0.327840 0.754241 S\n0.005620 0.752207 0.389988 S\n0.405902 0.312262 0.252143 S\n0.176401 0.922160 0.888205 S\n0.362218 0.615632 0.610012 S\n0.387782 0.497793 0.753414 S\n0.033955 0.288196 0.111795 S\n0.903759 0.310120 0.247857 S\n0.062262 0.655902 0.752143 S\n0.744380 0.634368 0.246586 S\n0.344098 0.096241 0.406360 S\n0.689880 0.937738 0.593640 S\n",
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"elements": [
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],
"chemical_system": "S-Tb",
"density": 6.320040121504241,
"density_atomic": 0.045961316871179714,
"volume": 870.2970829167476,
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"formula_full": "Tb16 S24",
"formula_reduced": "Tb2S3",
"formula_anonymous": "A2B3",
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"energy_uncorrected": -255.45127786,
"band_gap": 1.8721,
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"updated_at": "2021-11-28T01:36:02.973000Z",
"spacegroup": 122
},
{
"id": "mp-1174816",
"created_at": "2022-09-04T14:43:15.842682Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.944977 0.000000 0.000000\n-1.011794 7.709520 0.000000\n-0.114933 -2.119812 7.890289\nLi Mn Co O\n6 3 1 10\ndirect\n0.773202 0.582266 0.895324 Li\n0.996257 0.001915 0.518106 Li\n0.202090 0.399612 0.086150 Li\n0.425453 0.816632 0.701874 Li\n0.603138 0.199239 0.299256 Li\n0.600224 0.201291 0.799779 Li\n0.012288 0.005993 0.992149 Mn\n0.189762 0.395145 0.605571 Mn\n0.408911 0.800877 0.204040 Mn\n0.784218 0.595794 0.398942 Co\n0.442580 0.824905 0.963889 O\n0.623949 0.224272 0.555074 O\n0.772902 0.604862 0.162092 O\n0.995665 0.995147 0.765975 O\n0.163468 0.411697 0.363220 O\n0.206052 0.407409 0.832612 O\n0.420408 0.788256 0.442537 O\n0.578351 0.176647 0.043332 O\n0.760377 0.574813 0.632195 O\n0.040706 0.993228 0.237881 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9430427950995144,
"density_atomic": 0.11164205921694505,
"volume": 179.14395470918004,
"volume_molar": 5.394150557808734,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -136.07876549,
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"energy_uncorrected": -122.56676549,
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"updated_at": "2021-11-28T01:36:01.762000Z",
"spacegroup": 1
},
{
"id": "mp-1209940",
"created_at": "2022-09-04T14:43:16.227607Z",
"structure_string": "Na1 Sm1 Cu2 F8\n1.0\n-2.747792 2.747792 5.236513\n2.747792 -2.747792 5.236513\n2.747792 2.747792 -5.236513\nNa Sm Cu F\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.436599 0.291557 0.482175 F\n0.809382 0.954423 0.517825 F\n0.291557 0.809382 0.854958 F\n0.190618 0.708443 0.145042 F\n0.954423 0.436599 0.145042 F\n0.563401 0.045577 0.854958 F\n0.045577 0.190618 0.482175 F\n0.708443 0.563401 0.517825 F\n",
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-F-Na-Sm",
"density": 4.750394094716893,
"density_atomic": 0.075877210976715,
"volume": 158.1502515120453,
"volume_molar": 7.936692298624497,
"formula_full": "Na1 Sm1 Cu2 F8",
"formula_reduced": "NaSmCu2F8",
"formula_anonymous": "ABC2D8",
"energy": -64.4621526,
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"band_gap": 0.7743,
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"total_magnetization": 1.999725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.084000Z",
"spacegroup": 97
}
]
}