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{
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"results": [
{
"id": "mp-622197",
"created_at": "2022-09-04T14:44:08.167791Z",
"structure_string": "Cs2 Pt1 S6 O18 F6\n1.0\n4.683483 -8.112031 0.000000\n4.683483 8.112031 0.000000\n0.000000 0.000000 7.916884\nCs Pt S O F\n2 1 6 18 6\ndirect\n0.333333 0.666667 0.336745 Cs\n0.666667 0.333333 0.663255 Cs\n0.000000 0.000000 0.000000 Pt\n0.852510 0.197543 0.224727 S\n0.197543 0.852510 0.775273 S\n0.802457 0.654967 0.224727 S\n0.147490 0.345033 0.775273 S\n0.345033 0.147490 0.224727 S\n0.654967 0.802457 0.775273 S\n0.669495 0.661031 0.737155 O\n0.952738 0.813523 0.167478 O\n0.859032 0.576452 0.340384 O\n0.047262 0.860785 0.832522 O\n0.282580 0.423548 0.659616 O\n0.717420 0.140968 0.340384 O\n0.139215 0.186477 0.832522 O\n0.991535 0.330505 0.737155 O\n0.186477 0.139215 0.167478 O\n0.330505 0.991535 0.262845 O\n0.576452 0.859032 0.659616 O\n0.423548 0.282580 0.340384 O\n0.860785 0.047262 0.167478 O\n0.338969 0.008465 0.737155 O\n0.813523 0.952738 0.832522 O\n0.008465 0.338969 0.262845 O\n0.140968 0.717420 0.659616 O\n0.661031 0.669495 0.262845 O\n0.453082 0.209904 0.054921 F\n0.546918 0.756822 0.945079 F\n0.790096 0.243178 0.054921 F\n0.243178 0.790096 0.945079 F\n0.756822 0.546918 0.054921 F\n0.209904 0.453082 0.945079 F\n",
"nsites": 33,
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"elements": [
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"Pt",
"S",
"O",
"F"
],
"chemical_system": "Cs-F-O-Pt-S",
"density": 2.9129136334804904,
"density_atomic": 0.05485688119204922,
"volume": 601.5653694286746,
"volume_molar": 10.977913124366301,
"formula_full": "Cs2 Pt1 S6 O18 F6",
"formula_reduced": "Cs2PtS6(O3F)6",
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"energy": -196.59925271,
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"updated_at": "2021-11-28T01:36:28.922000Z",
"spacegroup": 150
},
{
"id": "mp-961711",
"created_at": "2022-09-04T14:44:08.188342Z",
"structure_string": "Zr1 Si1 Pt1\n1.0\n0.000000 3.071194 3.071194\n3.071194 0.000000 3.071194\n3.071194 3.071194 0.000000\nZr Si Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
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"elements": [
"Zr",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Zr",
"density": 9.010956815694525,
"density_atomic": 0.05178088956528686,
"volume": 57.93643224721955,
"volume_molar": 11.630045004165309,
"formula_full": "Zr1 Si1 Pt1",
"formula_reduced": "ZrSiPt",
"formula_anonymous": "ABC",
"energy": -23.00443304,
"energy_per_atom": -7.668144346666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.07543304,
"band_gap": 1.0712000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0058234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.575000Z",
"spacegroup": 216
},
{
"id": "mp-744672",
"created_at": "2022-09-04T14:44:07.984858Z",
"structure_string": "Ca2 Mn2 Si4 H6 O17\n1.0\n3.018206 4.544376 0.000000\n-3.018206 4.544376 0.000000\n0.000000 0.869292 12.000225\nCa Mn Si H O\n2 2 4 6 17\ndirect\n0.702041 0.693655 0.733825 Ca\n0.306345 0.297959 0.266175 Ca\n0.505181 0.993473 0.000236 Mn\n0.006527 0.494819 0.999764 Mn\n0.040602 0.031395 0.851455 Si\n0.968605 0.959398 0.148545 Si\n0.113952 0.085399 0.604089 Si\n0.914601 0.886048 0.395911 Si\n0.950490 0.478394 0.507012 H\n0.521606 0.049510 0.492988 H\n0.439082 0.311866 0.674777 H\n0.688134 0.560918 0.325223 H\n0.394253 0.400599 0.801927 H\n0.599401 0.605747 0.198073 H\n0.873098 0.863870 0.920913 O\n0.136130 0.126902 0.079088 O\n0.986350 0.990281 0.720561 O\n0.009719 0.013650 0.279439 O\n0.357857 0.894915 0.873609 O\n0.105085 0.642143 0.126391 O\n0.650576 0.090983 0.127064 O\n0.909017 0.349424 0.872936 O\n0.066726 0.933274 0.500000 O\n0.426347 0.022382 0.613791 O\n0.977618 0.573653 0.386209 O\n0.591926 0.064839 0.411854 O\n0.935161 0.408074 0.588146 O\n0.362847 0.349351 0.942863 O\n0.650649 0.637153 0.057137 O\n0.421970 0.458896 0.723106 O\n0.541104 0.578030 0.276894 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
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"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 2.9278081025470812,
"density_atomic": 0.09417143178649552,
"volume": 329.18688196525324,
"volume_molar": 6.394870127549227,
"formula_full": "Ca2 Mn2 Si4 H6 O17",
"formula_reduced": "Ca2Mn2Si4H6O17",
"formula_anonymous": "A2B2C4D6E17",
"energy": -223.22205366000003,
"energy_per_atom": -7.200711408387098,
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"energy_uncorrected": -208.20705366,
"band_gap": 0.1684999999999998,
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"is_magnetic": true,
"total_magnetization": 5.9977645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.079000Z",
"spacegroup": 5
},
{
"id": "mp-752606",
"created_at": "2022-09-04T14:44:07.984350Z",
"structure_string": "Li2 Cu1 Si1 O4\n1.0\n-2.206407 2.206407 4.269284\n2.206407 -2.206407 4.269284\n2.206407 2.206407 -4.269284\nLi Cu Si O\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.607224 0.172441 0.000000 O\n0.172441 0.607224 0.000000 O\n0.392776 0.392776 0.565216 O\n0.827559 0.827559 0.434784 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.3857972597579122,
"density_atomic": 0.09622849566845211,
"volume": 83.13545737598751,
"volume_molar": 6.258167830814713,
"formula_full": "Li2 Cu1 Si1 O4",
"formula_reduced": "Li2CuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -51.84950015,
"energy_per_atom": -6.48118751875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -49.10150015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0030162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.379000Z",
"spacegroup": 121
},
{
"id": "mp-650538",
"created_at": "2022-09-04T14:44:07.986107Z",
"structure_string": "W8 C28 Br16 O28\n1.0\n8.277350 0.000000 0.000000\n0.000000 9.929438 0.000000\n0.000000 0.000000 20.810916\nW C Br O\n8 28 16 28\ndirect\n0.750000 0.216036 0.645487 W\n0.750000 0.849365 0.595578 W\n0.250000 0.150635 0.404422 W\n0.750000 0.650635 0.095578 W\n0.750000 0.283964 0.145487 W\n0.250000 0.716036 0.854513 W\n0.250000 0.349365 0.904422 W\n0.250000 0.783964 0.354513 W\n0.250000 0.626168 0.418355 C\n0.750000 0.373832 0.581645 C\n0.250000 0.199169 0.498717 C\n0.945201 0.769833 0.081383 C\n0.250000 0.739544 0.257153 C\n0.539910 0.173806 0.159162 C\n0.460090 0.673806 0.340838 C\n0.960090 0.326194 0.659162 C\n0.445201 0.230167 0.918617 C\n0.960090 0.173806 0.159162 C\n0.750000 0.260456 0.742847 C\n0.945201 0.730167 0.581383 C\n0.460090 0.826194 0.840838 C\n0.750000 0.699169 0.001283 C\n0.039910 0.673806 0.340838 C\n0.054799 0.269833 0.418617 C\n0.539910 0.326194 0.659162 C\n0.250000 0.873832 0.918355 C\n0.445201 0.269833 0.418617 C\n0.250000 0.760456 0.757153 C\n0.554799 0.730167 0.581383 C\n0.750000 0.800831 0.501283 C\n0.750000 0.126168 0.081645 C\n0.039910 0.826194 0.840838 C\n0.054799 0.230167 0.918617 C\n0.750000 0.239544 0.242847 C\n0.250000 0.300831 0.998717 C\n0.554799 0.769833 0.081383 C\n0.537176 0.011656 0.662797 Br\n0.250000 0.590793 0.971780 Br\n0.250000 0.317724 0.302404 Br\n0.037176 0.988344 0.337203 Br\n0.962824 0.011656 0.662797 Br\n0.750000 0.409207 0.028220 Br\n0.037176 0.511656 0.837203 Br\n0.750000 0.090793 0.528220 Br\n0.537176 0.488344 0.162797 Br\n0.250000 0.909207 0.471780 Br\n0.250000 0.182276 0.802404 Br\n0.462824 0.988344 0.337203 Br\n0.462824 0.511656 0.837203 Br\n0.750000 0.817724 0.197596 Br\n0.750000 0.682276 0.697596 Br\n0.962824 0.488344 0.162797 Br\n0.426709 0.390476 0.668630 O\n0.750000 0.218995 0.297356 O\n0.750000 0.766645 0.447589 O\n0.750000 0.281005 0.797356 O\n0.556571 0.160678 0.926126 O\n0.943429 0.339322 0.426126 O\n0.073291 0.109524 0.168630 O\n0.250000 0.539841 0.455482 O\n0.926709 0.890476 0.831370 O\n0.056571 0.839322 0.073874 O\n0.426709 0.109524 0.168630 O\n0.250000 0.233355 0.552411 O\n0.250000 0.266645 0.052411 O\n0.250000 0.781005 0.702644 O\n0.926709 0.609524 0.331370 O\n0.443429 0.660678 0.573874 O\n0.573291 0.890476 0.831370 O\n0.750000 0.039841 0.044518 O\n0.073291 0.390476 0.668630 O\n0.750000 0.460159 0.544518 O\n0.750000 0.733355 0.947589 O\n0.250000 0.718995 0.202644 O\n0.056571 0.660678 0.573874 O\n0.943429 0.160678 0.926126 O\n0.573291 0.609524 0.331370 O\n0.250000 0.960159 0.955482 O\n0.443429 0.839322 0.073874 O\n0.556571 0.339322 0.426126 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-O-W",
"density": 3.430385505002606,
"density_atomic": 0.04677166205003751,
"volume": 1710.4373993469374,
"volume_molar": 12.875618475044487,
"formula_full": "W8 C28 Br16 O28",
"formula_reduced": "W2C7Br4O7",
"formula_anonymous": "A2B4C7D7",
"energy": -588.14018097,
"energy_per_atom": -7.351752262124999,
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"energy_uncorrected": -524.85618097,
"band_gap": 1.8225,
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"updated_at": "2021-11-28T01:36:36.679000Z",
"spacegroup": 62
},
{
"id": "mp-1228709",
"created_at": "2022-09-04T14:44:07.986705Z",
"structure_string": "Ba6 Sc6 In2 Cu6 O24\n1.0\n0.000000 0.000000 -8.527776\n-6.037052 6.067571 -4.263888\n6.037052 6.067571 4.263888\nBa Sc In Cu O\n6 6 2 6 24\ndirect\n0.501882 0.000000 0.000000 Ba\n0.998118 0.000000 0.000000 Ba\n0.277683 0.501220 0.057162 Ba\n0.721741 0.498780 0.942838 Ba\n0.222317 0.057162 0.501220 Ba\n0.778259 0.942838 0.498780 Ba\n0.250000 0.240349 0.240349 Sc\n0.250000 0.759651 0.759651 Sc\n0.993338 0.756662 0.243338 Sc\n0.506662 0.243338 0.756662 Sc\n0.489632 0.760368 0.239632 Sc\n0.010368 0.239632 0.760368 Sc\n0.750000 0.241979 0.241979 In\n0.750000 0.758021 0.758021 In\n0.107652 0.496865 0.708700 Cu\n0.895817 0.503135 0.291300 Cu\n0.392348 0.708700 0.496865 Cu\n0.604183 0.291300 0.503135 Cu\n0.750000 0.500000 0.500000 Cu\n0.250000 0.500000 0.500000 Cu\n0.880922 0.992254 0.257451 O\n0.615725 0.007746 0.742549 O\n0.123387 0.254128 0.999945 O\n0.377570 0.745872 0.000055 O\n0.884275 0.742549 0.007746 O\n0.619078 0.257451 0.992254 O\n0.376613 0.999945 0.254128 O\n0.122430 0.000055 0.745872 O\n0.007865 0.732453 0.739206 O\n0.001112 0.267547 0.260794 O\n0.492135 0.739206 0.732453 O\n0.498888 0.260794 0.267547 O\n0.738824 0.261656 0.736495 O\n0.263985 0.738344 0.263505 O\n0.236015 0.263505 0.738344 O\n0.761176 0.736495 0.261656 O\n0.347473 0.500198 0.730365 O\n0.117305 0.499802 0.269635 O\n0.610630 0.730195 0.498188 O\n0.842638 0.269805 0.501812 O\n0.657362 0.501812 0.269805 O\n0.889370 0.498188 0.730195 O\n0.382695 0.269635 0.499802 O\n0.152527 0.730365 0.500198 O\n",
"nsites": 44,
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"volume": 624.7489910753877,
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"formula_full": "Ba6 Sc6 In2 Cu6 O24",
"formula_reduced": "Ba3Sc3In(CuO4)3",
"formula_anonymous": "AB3C3D3E12",
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"updated_at": "2021-11-28T01:36:35.314000Z",
"spacegroup": 23
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{
"id": "mp-1517711",
"created_at": "2022-09-04T14:44:07.988242Z",
"structure_string": "Ba2 Ce1 W1 O6\n1.0\n0.000000 -4.314552 -4.314552\n4.314552 0.000000 -4.314552\n4.314552 -4.314552 -0.000000\nBa Ce W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 W\n0.737184 0.262816 0.262816 O\n0.262816 0.737184 0.737184 O\n0.737184 0.262816 0.737184 O\n0.262816 0.737184 0.262816 O\n0.737184 0.737184 0.262816 O\n0.262816 0.262816 0.737184 O\n",
"nsites": 10,
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"elements": [
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"volume_molar": 9.673597667451297,
"formula_full": "Ba2 Ce1 W1 O6",
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"spacegroup": 225
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{
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