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{
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"results": [
{
"id": "mp-772061",
"created_at": "2022-09-04T14:40:08.508215Z",
"structure_string": "Mn3 Cr3 Te2 O16\n1.0\n2.983641 5.154533 0.000000\n-2.983641 5.154533 0.000000\n0.000000 0.043641 9.216071\nMn Cr Te O\n3 3 2 16\ndirect\n0.831215 0.831215 0.210750 Mn\n0.665072 0.168011 0.709668 Mn\n0.168011 0.665072 0.709668 Mn\n0.830894 0.337578 0.210569 Cr\n0.337578 0.830894 0.210569 Cr\n0.169972 0.169972 0.711410 Cr\n0.664822 0.664822 0.486709 Te\n0.332360 0.332360 0.988693 Te\n0.828952 0.343693 0.596324 O\n0.521201 0.521201 0.345541 O\n0.671846 0.671846 0.109301 O\n0.995575 0.995575 0.303407 O\n0.995624 0.995624 0.801850 O\n0.343693 0.828952 0.596324 O\n0.958041 0.524622 0.342680 O\n0.524622 0.958041 0.342680 O\n0.171171 0.171171 0.095707 O\n0.823722 0.823722 0.597745 O\n0.478219 0.042903 0.844876 O\n0.042903 0.478219 0.844876 O\n0.339609 0.339609 0.611671 O\n0.655113 0.170056 0.097649 O\n0.480166 0.480166 0.849414 O\n0.170056 0.655113 0.097649 O\n",
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"volume": 283.4729989906353,
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"formula_full": "Mn3 Cr3 Te2 O16",
"formula_reduced": "Mn3Cr3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -186.10537197,
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"spacegroup": 8
},
{
"id": "mp-1644676",
"created_at": "2022-09-04T14:40:12.777789Z",
"structure_string": "Li4 Ni8 O12\n1.0\n-1.642254 4.072572 2.493576\n-0.822807 4.353210 -2.538685\n-8.461326 -4.137192 -2.528837\nLi Ni O\n4 8 12\ndirect\n0.907720 0.677008 0.751411 Li\n0.418068 0.656341 0.251417 Li\n0.250418 0.997859 0.749280 Li\n0.081583 0.335487 0.249288 Li\n0.166607 0.666812 0.500272 Ni\n0.666714 0.666476 0.000296 Ni\n0.498942 0.001406 0.500024 Ni\n0.333610 0.331898 0.000012 Ni\n0.580279 0.341681 0.749950 Ni\n0.755268 0.991707 0.250005 Ni\n0.833517 0.334837 0.499579 Ni\n0.001633 0.998507 0.999586 Ni\n0.931436 0.362603 0.884345 O\n0.195137 0.361393 0.614621 O\n0.127342 0.970782 0.384355 O\n0.389828 0.971857 0.114619 O\n0.635364 0.014078 0.876337 O\n0.863576 0.034127 0.620521 O\n0.482705 0.319335 0.376347 O\n0.730950 0.299148 0.120537 O\n0.302657 0.679111 0.887326 O\n0.515206 0.667822 0.616277 O\n0.815167 0.654229 0.387325 O\n0.016276 0.665499 0.116272 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Ni-O",
"density": 5.331941272574935,
"density_atomic": 0.11179868694890921,
"volume": 214.67157311934926,
"volume_molar": 5.3865934603973065,
"formula_full": "Li4 Ni8 O12",
"formula_reduced": "LiNi2O3",
"formula_anonymous": "AB2C3",
"energy": -146.77828614,
"energy_per_atom": -6.1157619225,
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"updated_at": "2021-11-28T01:34:57.235000Z",
"spacegroup": 9
},
{
"id": "mp-1442954",
"created_at": "2022-09-04T14:40:08.702960Z",
"structure_string": "Cr4 S8\n1.0\n5.604801 -3.415233 0.000000\n5.604801 3.415233 0.000000\n3.523761 0.000000 5.537212\nCr S\n4 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.743236 0.254029 0.254029 S\n0.254029 0.743236 0.254029 S\n0.254029 0.254029 0.743236 S\n0.250777 0.250777 0.250777 S\n0.745971 0.256764 0.745971 S\n0.256764 0.745971 0.745971 S\n0.749223 0.749223 0.749223 S\n0.745971 0.745971 0.256764 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Cr-S",
"density": 3.6386245625218163,
"density_atomic": 0.05660822837210298,
"volume": 211.98331665001731,
"volume_molar": 10.6382780969838,
"formula_full": "Cr4 S8",
"formula_reduced": "CrS2",
"formula_anonymous": "AB2",
"energy": -81.78809964,
"energy_per_atom": -6.81567497,
"energy_above_hull": null,
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"energy_uncorrected": -77.76409964,
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"updated_at": "2021-11-28T01:34:46.576000Z",
"spacegroup": 166
},
{
"id": "mp-979980",
"created_at": "2022-09-04T14:40:13.812157Z",
"structure_string": "V2 Pd6\n1.0\n2.763386 -4.786324 0.000000\n2.763386 4.786324 0.000000\n0.000000 0.000000 4.488023\nV Pd\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.169463 0.338927 0.250000 Pd\n0.661073 0.830537 0.250000 Pd\n0.169463 0.830537 0.250000 Pd\n0.830537 0.661073 0.750000 Pd\n0.338927 0.169463 0.750000 Pd\n0.830537 0.169463 0.750000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
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"density": 10.35591675506404,
"density_atomic": 0.06738469554487492,
"volume": 118.72131995717619,
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"formula_full": "V2 Pd6",
"formula_reduced": "VPd3",
"formula_anonymous": "AB3",
"energy": -51.2585578,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.897000Z",
"spacegroup": 194
},
{
"id": "mp-1016111",
"created_at": "2022-09-04T14:40:08.540479Z",
"structure_string": "Mn8 H8 O16\n1.0\n3.397443 -5.037761 -0.003307\n-0.002138 0.002084 6.101867\n-7.469560 -5.023485 0.003676\nMn H O\n8 8 16\ndirect\n0.218469 0.749886 0.750660 Mn\n0.780647 0.249933 0.249263 Mn\n0.718346 0.749424 0.749593 Mn\n0.280654 0.248374 0.250702 Mn\n0.999409 0.528543 0.500453 Mn\n0.499103 0.970672 0.999315 Mn\n0.000541 0.028554 0.499763 Mn\n0.498857 0.470495 0.000535 Mn\n0.044065 0.669763 0.239189 H\n0.454466 0.330361 0.738384 H\n0.573763 0.784247 0.489591 H\n0.923919 0.227269 0.987556 H\n0.970131 0.169826 0.762630 H\n0.542710 0.827441 0.260031 H\n0.427909 0.275915 0.510368 H\n0.072650 0.725240 0.011479 H\n0.970341 0.553156 0.721349 O\n0.528520 0.976362 0.220466 O\n0.974249 0.021726 0.721151 O\n0.528297 0.445458 0.221660 O\n0.195472 0.776265 0.528695 O\n0.774191 0.227001 0.027722 O\n0.724136 0.775463 0.528423 O\n0.303150 0.222296 0.028941 O\n0.028325 0.052961 0.278553 O\n0.469254 0.478164 0.779362 O\n0.028707 0.521557 0.279581 O\n0.470642 0.946133 0.778310 O\n0.276871 0.272371 0.472199 O\n0.694788 0.722657 0.970956 O\n0.804350 0.276288 0.470889 O\n0.223138 0.726211 0.972529 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.5004522541053236,
"density_atomic": 0.09587932339668087,
"volume": 333.7528767032139,
"volume_molar": 6.280958758005246,
"formula_full": "Mn8 H8 O16",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy": -233.60655541,
"energy_per_atom": -7.3002048565625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:45.893000Z",
"spacegroup": 19
},
{
"id": "mp-734333",
"created_at": "2022-09-04T14:40:11.155633Z",
"structure_string": "Ca2 N4 O16\n1.0\n3.338482 3.854863 0.000000\n-3.338482 3.854863 0.000000\n0.000000 3.789325 14.064362\nCa N O\n2 4 16\ndirect\n0.900288 0.099712 0.750000 Ca\n0.099712 0.900288 0.250000 Ca\n0.463212 0.062168 0.654239 N\n0.937832 0.536788 0.845761 N\n0.536788 0.937832 0.345761 N\n0.062168 0.463212 0.154239 N\n0.407522 0.168291 0.731171 O\n0.831709 0.592478 0.768829 O\n0.592478 0.831709 0.268829 O\n0.168291 0.407522 0.231171 O\n0.702615 0.033563 0.613514 O\n0.966437 0.297385 0.886486 O\n0.297385 0.966437 0.386486 O\n0.033563 0.702615 0.113514 O\n0.272626 0.989856 0.625385 O\n0.010144 0.727374 0.874615 O\n0.727374 0.010144 0.374615 O\n0.989856 0.272626 0.125385 O\n0.992665 0.528294 0.539708 O\n0.471706 0.007335 0.960292 O\n0.007335 0.471706 0.460292 O\n0.528294 0.992665 0.039708 O\n",
"nsites": 22,
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"elements": [
"Ca",
"N",
"O"
],
"chemical_system": "Ca-N-O",
"density": 1.7989495767429258,
"density_atomic": 0.06077355786950956,
"volume": 361.99954011640193,
"volume_molar": 9.909146298346542,
"formula_full": "Ca2 N4 O16",
"formula_reduced": "Ca(NO4)2",
"formula_anonymous": "AB2C8",
"energy": -137.67684932,
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"updated_at": "2021-11-28T01:34:45.776000Z",
"spacegroup": 15
},
{
"id": "mp-1106043",
"created_at": "2022-09-04T14:40:12.221222Z",
"structure_string": "Sm4 Co14\n1.0\n-2.494674 -4.320903 0.000000\n-4.989349 0.000000 0.000000\n-2.494674 -1.440301 -12.085266\nSm Co\n4 14\ndirect\n0.948747 0.948747 0.153758 Sm\n0.051253 0.051253 0.846242 Sm\n0.851944 0.851944 0.444167 Sm\n0.148056 0.148056 0.555833 Sm\n0.500000 0.500000 0.500000 Co\n0.721436 0.721436 0.835692 Co\n0.278564 0.278564 0.164308 Co\n0.611901 0.611901 0.164297 Co\n0.388099 0.388099 0.835703 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.392330 0.392330 0.325336 Co\n0.890004 0.392330 0.325336 Co\n0.392330 0.890004 0.325336 Co\n0.607670 0.607670 0.674664 Co\n0.109996 0.607670 0.674664 Co\n0.607670 0.109996 0.674664 Co\n",
"nsites": 18,
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"elements": [
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"density": 9.0917544815089,
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"volume": 260.54012321520105,
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"formula_full": "Sm4 Co14",
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"energy": -119.18877012,
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"updated_at": "2021-11-28T01:34:49.193000Z",
"spacegroup": 166
},
{
"id": "mp-1221859",
"created_at": "2022-09-04T14:40:08.602797Z",
"structure_string": "Mn2 In1 Cu4 Sn1\n1.0\n7.280327 -2.193359 0.000000\n7.280327 2.193359 0.000000\n6.619529 0.000000 3.741099\nMn In Cu Sn\n2 1 4 1\ndirect\n0.250177 0.250177 0.250177 Mn\n0.749823 0.749823 0.749823 Mn\n0.000000 0.000000 0.000000 In\n0.625065 0.625065 0.625065 Cu\n0.124955 0.124955 0.124955 Cu\n0.875045 0.875045 0.875045 Cu\n0.374935 0.374935 0.374935 Cu\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 8,
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"Cu",
"Sn"
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"density_atomic": 0.0669576469251228,
"volume": 119.47851167688461,
"volume_molar": 8.993955188918784,
"formula_full": "Mn2 In1 Cu4 Sn1",
"formula_reduced": "Mn2InCu4Sn",
"formula_anonymous": "ABC2D4",
"energy": -40.84775444,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:48.749000Z",
"spacegroup": 166
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{
"id": "mp-1521693",
"created_at": "2022-09-04T14:40:13.832945Z",
"structure_string": "Sr1 Nd1 Zr1 Ni1 O6\n1.0\n0.000000 -4.001519 -4.001519\n4.001519 0.000000 -4.001519\n4.001519 -4.001519 0.000000\nSr Nd Zr Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.757152 0.242848 0.242848 O\n0.242848 0.757152 0.757152 O\n0.757152 0.242848 0.757152 O\n0.242848 0.757152 0.242848 O\n0.757152 0.757152 0.242848 O\n0.242848 0.242848 0.757152 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.191111136712412,
"density_atomic": 0.07803606364945695,
"volume": 128.1458793836738,
"volume_molar": 7.717125234624656,
"formula_full": "Sr1 Nd1 Zr1 Ni1 O6",
"formula_reduced": "SrNdZrNiO6",
"formula_anonymous": "ABCDE6",
"energy": -78.96337657,
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"spacegroup": 216
},
{
"id": "mp-776456",
"created_at": "2022-09-04T14:40:12.269330Z",
"structure_string": "Ti12 O18\n1.0\n13.332337 0.000000 -0.024060\n0.000000 3.003691 0.000000\n-1.180191 0.000000 7.572241\nTi O\n12 18\ndirect\n0.018684 0.250000 0.193315 Ti\n0.117477 0.250000 0.542818 Ti\n0.219492 0.750000 0.159086 Ti\n0.275166 0.750000 0.820204 Ti\n0.399028 0.250000 0.489258 Ti\n0.435827 0.250000 0.134082 Ti\n0.564173 0.750000 0.865918 Ti\n0.600972 0.750000 0.510742 Ti\n0.724834 0.250000 0.179796 Ti\n0.780508 0.250000 0.840914 Ti\n0.882523 0.750000 0.457182 Ti\n0.981316 0.750000 0.806685 Ti\n0.033163 0.750000 0.385151 O\n0.125119 0.750000 0.730201 O\n0.075914 0.750000 0.050034 O\n0.175843 0.250000 0.310064 O\n0.284574 0.250000 0.639729 O\n0.266042 0.250000 0.007727 O\n0.421937 0.750000 0.946924 O\n0.367316 0.750000 0.285477 O\n0.471729 0.750000 0.631955 O\n0.528271 0.250000 0.368045 O\n0.632684 0.250000 0.714523 O\n0.578063 0.250000 0.053076 O\n0.733958 0.750000 0.992273 O\n0.715426 0.750000 0.360271 O\n0.824157 0.750000 0.689936 O\n0.924086 0.250000 0.949966 O\n0.874881 0.250000 0.269799 O\n0.966837 0.250000 0.614849 O\n",
"nsites": 30,
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],
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"density": 4.7237904805432125,
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"volume": 303.15434295161833,
"volume_molar": 6.0854604175331986,
"formula_full": "Ti12 O18",
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"energy": -280.81064066,
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},
{
"id": "mp-1246901",
"created_at": "2022-09-04T14:40:13.670921Z",
"structure_string": "La2 Mg2 Ti2 S8\n1.0\n6.999775 -0.011559 4.048408\n2.338923 6.261548 4.020464\n0.187958 0.099351 7.770581\nLa Mg Ti S\n2 2 2 8\ndirect\n0.500011 0.499999 0.499964 La\n0.000029 0.499996 0.499994 La\n0.876059 0.874023 0.873944 Mg\n0.123872 0.126046 0.126120 Mg\n0.499998 0.499996 0.999987 Ti\n0.500008 0.999988 0.500011 Ti\n0.709740 0.759259 0.759626 S\n0.273062 0.217866 0.735793 S\n0.273263 0.735810 0.217630 S\n0.728793 0.240757 0.240266 S\n0.726701 0.264194 0.782347 S\n0.271213 0.759229 0.759721 S\n0.290285 0.240714 0.240376 S\n0.726970 0.782118 0.264222 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ti",
"S"
],
"chemical_system": "La-Mg-S-Ti",
"density": 3.3725183801687155,
"density_atomic": 0.041895892857506355,
"volume": 334.16163363831174,
"volume_molar": 14.374059959724743,
"formula_full": "La2 Mg2 Ti2 S8",
"formula_reduced": "LaMgTiS4",
"formula_anonymous": "ABCD4",
"energy": -87.3095111,
"energy_per_atom": -6.236393649999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.2855111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.376000Z",
"spacegroup": 74
},
{
"id": "mp-1283659",
"created_at": "2022-09-04T14:40:11.150658Z",
"structure_string": "Sr4 Mn2 Ga2 O10\n1.0\n5.218256 0.010213 -1.642332\n-0.539255 5.338071 -1.747954\n-0.045580 -0.082962 8.967846\nSr Mn Ga O\n4 2 2 10\ndirect\n0.109736 0.596048 0.222363 Sr\n0.611193 0.130333 0.222932 Sr\n0.887129 0.403642 0.777577 Sr\n0.388236 0.869567 0.777080 Sr\n0.994936 0.999734 0.999865 Mn\n0.494831 0.500009 0.999919 Mn\n0.285837 0.181627 0.503706 Ga\n0.782510 0.818270 0.496371 Ga\n0.628052 0.121432 0.499438 O\n0.128707 0.878997 0.500711 O\n0.337262 0.402127 0.718757 O\n0.619300 0.597973 0.281344 O\n0.821599 0.795243 0.703153 O\n0.119580 0.205040 0.296893 O\n0.254544 0.756390 0.012939 O\n0.237336 0.238155 0.984365 O\n0.737695 0.247976 0.986609 O\n0.755517 0.757438 0.015978 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mn-O-Sr",
"density": 5.074624396478863,
"density_atomic": 0.07239861470531656,
"volume": 248.6235416694814,
"volume_molar": 8.318033134351902,
"formula_full": "Sr4 Mn2 Ga2 O10",
"formula_reduced": "Sr2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy": -128.73162426,
"energy_per_atom": -7.151756903333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.52562426,
"band_gap": 1.0254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0048002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.608000Z",
"spacegroup": 5
}
]
}