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{
"id": "mp-1226322",
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"structure_string": "Cr4 In1 Ag1 Se8\n1.0\n0.000000 5.426427 5.426427\n5.426427 0.000000 5.426427\n5.426427 5.426427 0.000000\nCr In Ag Se\n4 1 1 8\ndirect\n0.378947 0.378947 0.378947 Cr\n0.378947 0.863158 0.378947 Cr\n0.863158 0.378947 0.378947 Cr\n0.378947 0.378947 0.863158 Cr\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ag\n0.140326 0.140326 0.140326 Se\n0.140326 0.579021 0.140326 Se\n0.579021 0.140326 0.140326 Se\n0.140326 0.140326 0.579021 Se\n0.610291 0.610291 0.610291 Se\n0.610291 0.169128 0.610291 Se\n0.169128 0.610291 0.610291 Se\n0.610291 0.610291 0.169128 Se\n",
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{
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"created_at": "2022-09-04T14:48:13.326793Z",
"structure_string": "Cs2 Ga2 O4\n1.0\n0.000000 4.254310 4.254310\n4.254310 0.000000 4.254310\n4.254310 4.254310 0.000000\nCs Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ga\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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"formula_full": "Cs2 Ga2 O4",
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{
"id": "mp-754581",
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"structure_string": "Li4 Fe4 F12\n1.0\n3.031441 0.000000 0.000000\n0.000000 7.838957 0.000000\n0.000000 0.000000 9.990446\nLi Fe F\n4 4 12\ndirect\n0.750000 0.502698 0.814001 Li\n0.250000 0.997302 0.314001 Li\n0.750000 0.002698 0.685999 Li\n0.250000 0.497302 0.185999 Li\n0.250000 0.690590 0.513502 Fe\n0.750000 0.809410 0.013502 Fe\n0.250000 0.190590 0.986498 Fe\n0.750000 0.309410 0.486498 Fe\n0.250000 0.473632 0.388989 F\n0.250000 0.675419 0.912483 F\n0.750000 0.649544 0.164247 F\n0.250000 0.850456 0.664247 F\n0.750000 0.824581 0.412483 F\n0.750000 0.026368 0.888989 F\n0.250000 0.973632 0.111011 F\n0.250000 0.175419 0.587517 F\n0.750000 0.149544 0.335753 F\n0.250000 0.350456 0.835753 F\n0.750000 0.324581 0.087517 F\n0.750000 0.526368 0.611011 F\n",
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"volume": 237.40632156159822,
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"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
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"updated_at": "2021-11-28T01:38:40.146000Z",
"spacegroup": 62
},
{
"id": "mp-1112625",
"created_at": "2022-09-04T14:48:12.778444Z",
"structure_string": "Cs2 K1 As1 Cl6\n1.0\n0.000000 5.546009 5.546009\n5.546009 0.000000 5.546009\n5.546009 5.546009 0.000000\nCs K As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.773049 0.226951 0.226951 Cl\n0.226951 0.226951 0.773049 Cl\n0.226951 0.773049 0.773049 Cl\n0.226951 0.773049 0.226951 Cl\n0.773049 0.226951 0.773049 Cl\n0.773049 0.773049 0.226951 Cl\n",
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"formula_full": "Cs2 K1 As1 Cl6",
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"energy": -37.15769283,
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},
{
"id": "mp-1246906",
"created_at": "2022-09-04T14:48:12.960827Z",
"structure_string": "Mg2 Ti3 Co1 S8\n1.0\n6.308712 0.032069 3.696971\n2.135063 5.928502 3.693747\n0.046396 0.028808 7.313603\nMg Ti Co S\n2 3 1 8\ndirect\n0.877410 0.877691 0.877808 Mg\n0.122589 0.122312 0.122188 Mg\n0.500000 0.499999 0.000007 Ti\n0.999999 0.500001 0.500006 Ti\n0.500001 0.999991 0.500001 Ti\n0.500001 0.500007 0.499991 Co\n0.741988 0.742407 0.742267 S\n0.266958 0.267092 0.712210 S\n0.266836 0.712296 0.267205 S\n0.711812 0.267172 0.267408 S\n0.733149 0.287719 0.732789 S\n0.288192 0.732816 0.732595 S\n0.258015 0.257580 0.257743 S\n0.733054 0.732911 0.287783 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ti",
"Co",
"S"
],
"chemical_system": "Co-Mg-S-Ti",
"density": 3.104026125587327,
"density_atomic": 0.051549893449645105,
"volume": 271.58155067139876,
"volume_molar": 11.682159471158826,
"formula_full": "Mg2 Ti3 Co1 S8",
"formula_reduced": "Mg2Ti3CoS8",
"formula_anonymous": "AB2C3D8",
"energy": -87.01287091,
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"spacegroup": 166
},
{
"id": "mp-1220065",
"created_at": "2022-09-04T14:48:12.990939Z",
"structure_string": "Rb3 Cr20 Se32\n1.0\n-10.965164 0.000000 0.000000\n5.309508 10.286743 0.000000\n-1.718781 -3.876500 -10.938403\nRb Cr Se\n3 20 32\ndirect\n0.231790 0.731676 0.731863 Rb\n0.500000 0.000000 0.000000 Rb\n0.768210 0.268324 0.268137 Rb\n0.793745 0.609328 0.129278 Cr\n0.042885 0.858881 0.378633 Cr\n0.292103 0.107320 0.627232 Cr\n0.543152 0.358451 0.878142 Cr\n0.957115 0.141119 0.621367 Cr\n0.206255 0.390672 0.870722 Cr\n0.456848 0.641549 0.121858 Cr\n0.707897 0.892680 0.372768 Cr\n0.374241 0.874535 0.375788 Cr\n0.625759 0.125465 0.624212 Cr\n0.875567 0.375311 0.874256 Cr\n0.124433 0.624689 0.125744 Cr\n0.412548 0.322383 0.486215 Cr\n0.662506 0.571135 0.735649 Cr\n0.911192 0.820666 0.985153 Cr\n0.161744 0.071013 0.235792 Cr\n0.337494 0.428865 0.264351 Cr\n0.587452 0.677617 0.513785 Cr\n0.838256 0.928987 0.764208 Cr\n0.088808 0.179334 0.014847 Cr\n0.343856 0.500463 0.491714 Se\n0.593803 0.750849 0.741815 Se\n0.844264 0.001522 0.992325 Se\n0.094493 0.250585 0.242016 Se\n0.406197 0.249151 0.258185 Se\n0.656144 0.499537 0.508286 Se\n0.905507 0.749415 0.757984 Se\n0.155736 0.998478 0.007675 Se\n0.068374 0.392837 0.723371 Se\n0.318629 0.644289 0.973598 Se\n0.570090 0.895660 0.224867 Se\n0.820478 0.144947 0.475418 Se\n0.681371 0.355711 0.026402 Se\n0.931626 0.607163 0.276629 Se\n0.179522 0.855053 0.524582 Se\n0.429910 0.104340 0.775133 Se\n0.265531 0.616140 0.271818 Se\n0.515495 0.866373 0.521869 Se\n0.765577 0.116251 0.771756 Se\n0.015882 0.366311 0.021578 Se\n0.484505 0.133627 0.478131 Se\n0.734469 0.383860 0.728182 Se\n0.984118 0.633689 0.978422 Se\n0.234423 0.883749 0.228244 Se\n0.595322 0.618134 0.273817 Se\n0.845478 0.867537 0.523795 Se\n0.095587 0.117572 0.773581 Se\n0.345695 0.368289 0.024099 Se\n0.154522 0.132463 0.476205 Se\n0.404678 0.381866 0.726183 Se\n0.654305 0.631711 0.975901 Se\n0.904413 0.882428 0.226419 Se\n",
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],
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"density_atomic": 0.044577504066617236,
"volume": 1233.8061798571593,
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"formula_full": "Rb3 Cr20 Se32",
"formula_reduced": "Rb3(Cr5Se8)4",
"formula_anonymous": "A3B20C32",
"energy": -357.47555551,
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"spacegroup": 2
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{
"id": "mp-1113061",
"created_at": "2022-09-04T14:48:12.801790Z",
"structure_string": "Cs2 K1 Al1 Br6\n1.0\n0.000000 5.724250 5.724250\n5.724250 0.000000 5.724250\n5.724250 5.724250 0.000000\nCs K Al Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.778639 0.221361 0.221361 Br\n0.221361 0.221361 0.778639 Br\n0.221361 0.778639 0.778639 Br\n0.221361 0.778639 0.221361 Br\n0.778639 0.221361 0.778639 Br\n0.778639 0.778639 0.221361 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.591308314427506,
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"volume": 375.1334352585311,
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"formula_full": "Cs2 K1 Al1 Br6",
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"energy": -34.95457167,
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{
"id": "mp-1185611",
"created_at": "2022-09-04T14:48:12.822221Z",
"structure_string": "Lu3 Pu1\n1.0\n-2.338564 2.338564 4.652269\n2.338564 -2.338564 4.652269\n2.338564 2.338564 -4.652269\nLu Pu\n3 1\ndirect\n0.750002 0.250000 0.500002 Lu\n0.250000 0.750002 0.500002 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Pu\n",
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{
"id": "mp-1214728",
"created_at": "2022-09-04T14:48:15.748919Z",
"structure_string": "Co4 H12 S8 N20 O24\n1.0\n7.500386 0.000000 0.000000\n0.000000 12.564217 0.000000\n0.000000 0.000000 18.018896\nCo H S N O\n4 12 8 20 24\ndirect\n0.482555 0.146560 0.146521 Co\n0.017445 0.853440 0.646521 Co\n0.517445 0.646560 0.353479 Co\n0.982555 0.353440 0.853479 Co\n0.051006 0.248671 0.439017 H\n0.448994 0.751329 0.939017 H\n0.948994 0.748671 0.060983 H\n0.551006 0.251329 0.560983 H\n0.025059 0.318593 0.239593 H\n0.474941 0.681407 0.739593 H\n0.974941 0.818593 0.260407 H\n0.525059 0.181407 0.760407 H\n0.490476 0.074252 0.365126 H\n0.009524 0.925748 0.865126 H\n0.509524 0.574252 0.134874 H\n0.990476 0.425748 0.634874 H\n0.089126 0.045720 0.039826 S\n0.410874 0.954280 0.539826 S\n0.910874 0.545720 0.460174 S\n0.589126 0.454280 0.960174 S\n0.004799 0.161901 0.656557 S\n0.495201 0.838099 0.156557 S\n0.995201 0.661901 0.843443 S\n0.504799 0.338099 0.343443 S\n0.408197 0.267664 0.127266 N\n0.091803 0.732336 0.627266 N\n0.591803 0.767664 0.372734 N\n0.908197 0.232336 0.872734 N\n0.661796 0.154047 0.196783 N\n0.838204 0.845953 0.696783 N\n0.338204 0.654047 0.303217 N\n0.161796 0.345953 0.803217 N\n0.083386 0.516433 0.127647 N\n0.416614 0.483567 0.627647 N\n0.916614 0.016433 0.372353 N\n0.583386 0.983567 0.872353 N\n0.327272 0.082528 0.191298 N\n0.172728 0.917472 0.691298 N\n0.672728 0.582528 0.308702 N\n0.827272 0.417472 0.808702 N\n0.528175 0.085938 0.067948 N\n0.971825 0.914062 0.567948 N\n0.471825 0.585938 0.432052 N\n0.028175 0.414062 0.932052 N\n0.305869 0.036685 0.506019 O\n0.194131 0.963315 0.006019 O\n0.694131 0.536685 0.993981 O\n0.805869 0.463315 0.493981 O\n0.024002 0.521785 0.398209 O\n0.475998 0.478215 0.898209 O\n0.975998 0.021785 0.101791 O\n0.524002 0.978215 0.601791 O\n0.096404 0.152184 0.010919 O\n0.403596 0.847816 0.510919 O\n0.903596 0.652184 0.489081 O\n0.596404 0.347816 0.989081 O\n0.404953 0.369569 0.279097 O\n0.095047 0.630431 0.779097 O\n0.595047 0.869569 0.220903 O\n0.904953 0.130431 0.720903 O\n0.416500 0.327203 0.413730 O\n0.083500 0.672797 0.913730 O\n0.583500 0.827203 0.086270 O\n0.916500 0.172797 0.586270 O\n0.192411 0.182737 0.662860 O\n0.307589 0.817263 0.162860 O\n0.807589 0.682737 0.837140 O\n0.692411 0.317263 0.337140 O\n",
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"elements": [
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"formula_full": "Co4 H12 S8 N20 O24",
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"spacegroup": 19
},
{
"id": "mp-1342410",
"created_at": "2022-09-04T14:48:15.755263Z",
"structure_string": "Ca4 W4 O12\n1.0\n5.580866 0.000000 0.000000\n0.000000 5.794242 0.000000\n0.000000 0.000000 7.910173\nCa W O\n4 4 12\ndirect\n0.013398 0.049424 0.750000 Ca\n0.513398 0.450576 0.250000 Ca\n0.486602 0.549424 0.750000 Ca\n0.986602 0.950576 0.250000 Ca\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.101256 0.540597 0.250000 O\n0.601256 0.959403 0.750000 O\n0.398744 0.040597 0.250000 O\n0.898744 0.459403 0.750000 O\n0.309421 0.296221 0.554811 O\n0.809421 0.203779 0.445189 O\n0.190579 0.796221 0.945189 O\n0.690579 0.703779 0.054811 O\n0.309421 0.296221 0.945189 O\n0.809421 0.203779 0.054811 O\n0.690579 0.703779 0.445189 O\n0.190579 0.796221 0.554811 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.060898434255337,
"density_atomic": 0.07818902345252662,
"volume": 255.79037973460856,
"volume_molar": 7.702028359078321,
"formula_full": "Ca4 W4 O12",
"formula_reduced": "CaWO3",
"formula_anonymous": "ABC3",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.46247533,
"band_gap": 1.9784000000000008,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:44.414000Z",
"spacegroup": 62
},
{
"id": "mp-865090",
"created_at": "2022-09-04T14:48:15.778921Z",
"structure_string": "Na1 Ac1 Tl2\n1.0\n0.000000 4.005495 4.005495\n4.005495 0.000000 4.005495\n4.005495 4.005495 0.000000\nNa Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"elements": [
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],
"chemical_system": "Ac-Na-Tl",
"density": 8.510897246399903,
"density_atomic": 0.031121563976951094,
"volume": 128.5282450124433,
"volume_molar": 19.35037957751754,
"formula_full": "Na1 Ac1 Tl2",
"formula_reduced": "NaAcTl2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -2.81632824,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.000365,
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"updated_at": "2021-11-28T01:40:07.110000Z",
"spacegroup": 225
},
{
"id": "mp-1176296",
"created_at": "2022-09-04T14:48:15.782362Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.908749 5.874984 0.000000\n-2.908749 5.874984 0.000000\n0.000000 5.780509 8.424463\nLi Mn Co O\n9 2 5 16\ndirect\n0.491833 0.999350 0.258201 Li\n0.000650 0.508167 0.741799 Li\n0.249714 0.249714 0.495266 Li\n0.751116 0.751116 0.999057 Li\n0.248884 0.248884 0.000943 Li\n0.750286 0.750286 0.504734 Li\n0.999350 0.491833 0.258201 Li\n0.508167 0.000650 0.741799 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.752963 0.243830 0.258301 Co\n0.247037 0.756170 0.741699 Co\n0.756170 0.247037 0.741699 Co\n0.243830 0.752963 0.258301 Co\n0.500000 0.500000 0.000000 Co\n0.644589 0.130464 0.997160 O\n0.150587 0.620050 0.492360 O\n0.389429 0.389429 0.243381 O\n0.883189 0.883189 0.756862 O\n0.385048 0.385048 0.732548 O\n0.887301 0.887301 0.233187 O\n0.130464 0.644589 0.997160 O\n0.620050 0.150587 0.492360 O\n0.379950 0.849413 0.507640 O\n0.869536 0.355411 0.002840 O\n0.112699 0.112699 0.766813 O\n0.614952 0.614952 0.267452 O\n0.116811 0.116811 0.243138 O\n0.610571 0.610571 0.756619 O\n0.849413 0.379950 0.507640 O\n0.355411 0.869536 0.002840 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.169683745984126,
"density_atomic": 0.11113857403507471,
"volume": 287.92883369100076,
"volume_molar": 5.4185873917182406,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.08898704,
"energy_per_atom": -6.534030845,
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"band_gap": 1.2744,
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"total_magnetization": 6.0000812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.393000Z",
"spacegroup": 12
}
]
}