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{
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"results": [
{
"id": "mp-1182727",
"created_at": "2022-09-04T14:41:16.298805Z",
"structure_string": "Co2 Mo12 O68\n1.0\n11.164776 0.000000 0.000000\n0.000000 11.813674 0.000000\n0.000000 1.864377 11.974587\nCo Mo O\n2 12 68\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250047 0.333365 0.440373 Mo\n0.750047 0.666635 0.059627 Mo\n0.749953 0.666635 0.559627 Mo\n0.249953 0.333365 0.940373 Mo\n0.519600 0.197329 0.542482 Mo\n0.019600 0.802671 0.957518 Mo\n0.480400 0.802671 0.457518 Mo\n0.980400 0.197329 0.042482 Mo\n0.768696 0.353700 0.614108 Mo\n0.268696 0.646300 0.885892 Mo\n0.231304 0.646300 0.385892 Mo\n0.731304 0.353700 0.114108 Mo\n0.385931 0.402146 0.542635 O\n0.885931 0.597854 0.957365 O\n0.614069 0.597854 0.457365 O\n0.114069 0.402146 0.042635 O\n0.606444 0.377855 0.506950 O\n0.106444 0.622145 0.993050 O\n0.393556 0.622145 0.493050 O\n0.893556 0.377855 0.006950 O\n0.581601 0.503403 0.718727 O\n0.081601 0.496597 0.781273 O\n0.418399 0.496597 0.281273 O\n0.918399 0.503403 0.218727 O\n0.400783 0.250150 0.429272 O\n0.900783 0.749850 0.070728 O\n0.599217 0.749850 0.570728 O\n0.099217 0.250150 0.929272 O\n0.624985 0.254582 0.655941 O\n0.124985 0.745418 0.844059 O\n0.375015 0.745418 0.344059 O\n0.875015 0.254582 0.155941 O\n0.801772 0.510603 0.547794 O\n0.301772 0.489397 0.952206 O\n0.198228 0.489397 0.452206 O\n0.698228 0.510603 0.047794 O\n0.160314 0.242162 0.529121 O\n0.660314 0.757838 0.970879 O\n0.839686 0.757838 0.470879 O\n0.339686 0.242162 0.029121 O\n0.199276 0.327327 0.306389 O\n0.699276 0.672673 0.193611 O\n0.800724 0.672673 0.693611 O\n0.300724 0.327327 0.806389 O\n0.436167 0.109765 0.640516 O\n0.936167 0.890235 0.859484 O\n0.563833 0.890235 0.359484 O\n0.063833 0.109765 0.140516 O\n0.611320 0.109147 0.480054 O\n0.111320 0.890853 0.019946 O\n0.388680 0.890853 0.519946 O\n0.888680 0.109147 0.980054 O\n0.868779 0.269484 0.556059 O\n0.368779 0.730516 0.943941 O\n0.131221 0.730516 0.443941 O\n0.631221 0.269484 0.056059 O\n0.814093 0.355679 0.750323 O\n0.314093 0.644321 0.749677 O\n0.185907 0.644321 0.249677 O\n0.685907 0.355679 0.250323 O\n0.486652 0.108153 0.895448 O\n0.986652 0.891847 0.604552 O\n0.513348 0.891847 0.104552 O\n0.013348 0.108153 0.395448 O\n0.459901 0.508718 0.186491 O\n0.959901 0.491282 0.313509 O\n0.540099 0.491282 0.813509 O\n0.040099 0.508718 0.686491 O\n0.079388 0.099042 0.741104 O\n0.579388 0.900958 0.758896 O\n0.920612 0.900958 0.258896 O\n0.420612 0.099042 0.241104 O\n0.159615 0.033337 0.727272 O\n0.659615 0.966663 0.772728 O\n0.840385 0.966663 0.272728 O\n0.340385 0.033337 0.227272 O\n0.406275 0.039810 0.891045 O\n0.906275 0.960190 0.608955 O\n0.593725 0.960190 0.108955 O\n0.093725 0.039810 0.391045 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Mo-O",
"density": 2.478178558876713,
"density_atomic": 0.05191804281624933,
"volume": 1579.4123882947222,
"volume_molar": 11.599321610242187,
"formula_full": "Co2 Mo12 O68",
"formula_reduced": "Co(Mo3O17)2",
"formula_anonymous": "AB6C34",
"energy": -542.63712583,
"energy_per_atom": -6.617525924756097,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -489.98912583,
"band_gap": 0.0141999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.3415736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.705000Z",
"spacegroup": 14
},
{
"id": "mp-1209613",
"created_at": "2022-09-04T14:41:16.287311Z",
"structure_string": "Rb8 Lu4 Cl20\n1.0\n7.349529 0.000000 0.000000\n0.000000 9.460635 0.000000\n0.000000 0.000000 14.880835\nRb Lu Cl\n8 4 20\ndirect\n0.250000 0.663826 0.917067 Rb\n0.750000 0.336174 0.082933 Rb\n0.750000 0.836174 0.417067 Rb\n0.250000 0.163826 0.582933 Rb\n0.250000 0.976247 0.211989 Rb\n0.750000 0.023753 0.788011 Rb\n0.750000 0.523753 0.711989 Rb\n0.250000 0.476247 0.288011 Rb\n0.250000 0.678877 0.565126 Lu\n0.750000 0.321123 0.434874 Lu\n0.750000 0.821123 0.065126 Lu\n0.250000 0.178877 0.934874 Lu\n0.250000 0.520481 0.703490 Cl\n0.750000 0.479519 0.296510 Cl\n0.750000 0.979519 0.203490 Cl\n0.250000 0.020481 0.796510 Cl\n0.505800 0.834499 0.618232 Cl\n0.494200 0.165501 0.381768 Cl\n0.494200 0.665501 0.118232 Cl\n0.005800 0.165501 0.381768 Cl\n0.505800 0.334499 0.881768 Cl\n0.994200 0.834499 0.618232 Cl\n0.994200 0.334499 0.881768 Cl\n0.005800 0.665501 0.118232 Cl\n0.250000 0.787585 0.403929 Cl\n0.750000 0.212415 0.596071 Cl\n0.750000 0.712415 0.903929 Cl\n0.250000 0.287585 0.096071 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"elements": [
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"Lu",
"Cl"
],
"chemical_system": "Cl-Lu-Rb",
"density": 3.358480510934463,
"density_atomic": 0.03092736229621783,
"volume": 1034.682482570243,
"volume_molar": 19.471886099825785,
"formula_full": "Rb8 Lu4 Cl20",
"formula_reduced": "Rb2LuCl5",
"formula_anonymous": "AB2C5",
"energy": -144.24893249,
"energy_per_atom": -4.5077791403125,
"energy_above_hull": null,
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"total_magnetization": 0.0031916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.066000Z",
"spacegroup": 62
},
{
"id": "mp-1079083",
"created_at": "2022-09-04T14:41:16.299243Z",
"structure_string": "Si4 Pd4\n1.0\n-4.146270 4.146270 2.324478\n4.146270 -4.146270 2.324478\n4.146270 4.146270 -2.324478\nSi Pd\n4 4\ndirect\n0.889205 0.389205 0.278411 Si\n0.110795 0.610795 0.721589 Si\n0.610795 0.889205 0.500000 Si\n0.389205 0.110795 0.500000 Si\n0.678332 0.178332 0.856663 Pd\n0.321668 0.821668 0.143337 Pd\n0.821668 0.678332 0.500000 Pd\n0.178332 0.321668 0.500000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Pd"
],
"chemical_system": "Pd-Si",
"density": 5.589185732095392,
"density_atomic": 0.05004830765149958,
"volume": 159.84556472331187,
"volume_molar": 12.032656132818431,
"formula_full": "Si4 Pd4",
"formula_reduced": "SiPd",
"formula_anonymous": "AB",
"energy": -45.3854562,
"energy_per_atom": -5.673182025,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -45.6694562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.965000Z",
"spacegroup": 140
},
{
"id": "mp-1209856",
"created_at": "2022-09-04T14:41:16.302496Z",
"structure_string": "Nb1 H4\n1.0\n-2.182108 2.182108 2.182108\n2.182108 -2.182108 2.182108\n2.182108 2.182108 -2.182108\nNb H\n1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Nb",
"H"
],
"chemical_system": "H-Nb",
"density": 3.873067483114067,
"density_atomic": 0.12030433823236221,
"volume": 41.56126099411921,
"volume_molar": 5.005755277393669,
"formula_full": "Nb1 H4",
"formula_reduced": "NbH4",
"formula_anonymous": "AB4",
"energy": -22.45307878,
"energy_per_atom": -4.4906157559999995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -21.73707878,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0050261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.518000Z",
"spacegroup": 229
},
{
"id": "mp-763191",
"created_at": "2022-09-04T14:41:16.303139Z",
"structure_string": "Li4 Mn4 F12\n1.0\n-2.388340 4.493631 5.945299\n2.388340 -4.493631 5.945299\n2.388340 4.493631 -5.945299\nLi Mn F\n4 4 12\ndirect\n0.863960 0.113960 0.250000 Li\n0.863960 0.613960 0.750000 Li\n0.136040 0.386040 0.250000 Li\n0.136040 0.886040 0.750000 Li\n0.747805 0.105164 0.642641 Mn\n0.462524 0.605164 0.857359 Mn\n0.537476 0.394836 0.142641 Mn\n0.252195 0.894836 0.357359 Mn\n0.881312 0.273219 0.608093 F\n0.665126 0.773219 0.891907 F\n0.681847 0.579649 0.102198 F\n0.477451 0.079649 0.397802 F\n0.790494 0.426535 0.363959 F\n0.062576 0.926535 0.136041 F\n0.209506 0.573465 0.636041 F\n0.937424 0.073465 0.863959 F\n0.318153 0.420351 0.897802 F\n0.522549 0.920351 0.602198 F\n0.118688 0.726781 0.391907 F\n0.334874 0.226781 0.108093 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.093639070991598,
"density_atomic": 0.0783615006263319,
"volume": 255.2273736483216,
"volume_molar": 7.685075849576537,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -126.10960957,
"energy_per_atom": -6.3054804785,
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"energy_uncorrected": -113.89360957,
"band_gap": 3.4080000000000004,
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"updated_at": "2021-11-28T01:35:16.622000Z",
"spacegroup": 72
},
{
"id": "mp-672226",
"created_at": "2022-09-04T14:41:16.308644Z",
"structure_string": "Ba4 Mn4 Si8\n1.0\n4.417937 0.000000 0.000000\n0.000000 6.829996 0.000000\n0.000000 0.000000 13.237466\nBa Mn Si\n4 4 8\ndirect\n0.750000 0.766934 0.097678 Ba\n0.250000 0.733066 0.597678 Ba\n0.250000 0.233066 0.902322 Ba\n0.750000 0.266934 0.402322 Ba\n0.250000 0.778412 0.348658 Mn\n0.750000 0.221588 0.651342 Mn\n0.250000 0.278412 0.151342 Mn\n0.750000 0.721588 0.848658 Mn\n0.250000 0.027511 0.249017 Si\n0.750000 0.774600 0.370514 Si\n0.250000 0.225400 0.629486 Si\n0.750000 0.472489 0.749017 Si\n0.250000 0.725400 0.870514 Si\n0.250000 0.527511 0.250983 Si\n0.750000 0.972489 0.750983 Si\n0.750000 0.274600 0.129486 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Si"
],
"chemical_system": "Ba-Mn-Si",
"density": 4.131225203704749,
"density_atomic": 0.040056699013329186,
"volume": 399.4338124236316,
"volume_molar": 15.034041516990914,
"formula_full": "Ba4 Mn4 Si8",
"formula_reduced": "BaMnSi2",
"formula_anonymous": "ABC2",
"energy": -89.54724594,
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"updated_at": "2021-11-28T01:35:13.564000Z",
"spacegroup": 62
},
{
"id": "mp-777742",
"created_at": "2022-09-04T14:41:16.312038Z",
"structure_string": "Li12 Fe4 S12\n1.0\n11.837465 0.000000 0.000000\n0.000000 6.385622 0.000000\n0.000000 4.978411 6.310566\nLi Fe S\n12 4 12\ndirect\n0.640519 0.707536 0.818705 Li\n0.211234 0.724080 0.781138 Li\n0.073865 0.250828 0.324134 Li\n0.711234 0.275920 0.718862 Li\n0.573865 0.749172 0.175866 Li\n0.140519 0.292464 0.681295 Li\n0.859481 0.707536 0.318705 Li\n0.426135 0.250828 0.824134 Li\n0.288766 0.724080 0.281138 Li\n0.926135 0.749172 0.675866 Li\n0.788766 0.275920 0.218862 Li\n0.359481 0.292464 0.181295 Li\n0.581999 0.001583 0.384236 Fe\n0.081999 0.998417 0.115764 Fe\n0.918001 0.001583 0.884236 Fe\n0.418001 0.998417 0.615764 Fe\n0.926658 0.253194 0.993742 S\n0.083723 0.767204 0.461639 S\n0.583723 0.232796 0.038361 S\n0.426658 0.746806 0.506258 S\n0.740171 0.764043 0.527365 S\n0.240171 0.235957 0.972635 S\n0.759829 0.764043 0.027365 S\n0.259829 0.235957 0.472635 S\n0.573342 0.253194 0.493742 S\n0.416277 0.767204 0.961639 S\n0.916277 0.232796 0.538361 S\n0.073342 0.746806 0.006258 S\n",
"nsites": 28,
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"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.4070266946542085,
"density_atomic": 0.05869860815389153,
"volume": 477.0130141176727,
"volume_molar": 10.259426840601758,
"formula_full": "Li12 Fe4 S12",
"formula_reduced": "Li3FeS3",
"formula_anonymous": "AB3C3",
"energy": -137.66987818,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:27.855000Z",
"spacegroup": 14
},
{
"id": "mp-1190703",
"created_at": "2022-09-04T14:41:16.315533Z",
"structure_string": "Tb4 Cr4 B16\n1.0\n5.943769 0.000000 0.000000\n0.000000 11.484403 0.000000\n0.000000 0.000000 3.460565\nTb Cr B\n4 4 16\ndirect\n0.625078 0.349120 0.000000 Tb\n0.374922 0.650880 0.000000 Tb\n0.125078 0.150880 0.000000 Tb\n0.874922 0.849120 0.000000 Tb\n0.622019 0.079121 0.000000 Cr\n0.377981 0.920879 0.000000 Cr\n0.122019 0.420879 0.000000 Cr\n0.877981 0.579121 0.000000 Cr\n0.780701 0.183607 0.500000 B\n0.219299 0.816393 0.500000 B\n0.280701 0.316393 0.500000 B\n0.719299 0.683607 0.500000 B\n0.862583 0.032615 0.500000 B\n0.137417 0.967385 0.500000 B\n0.362583 0.467385 0.500000 B\n0.637417 0.532615 0.500000 B\n0.887202 0.453485 0.500000 B\n0.112798 0.546515 0.500000 B\n0.387202 0.046515 0.500000 B\n0.612798 0.953485 0.500000 B\n0.976045 0.308816 0.500000 B\n0.023955 0.691184 0.500000 B\n0.476045 0.191184 0.500000 B\n0.523955 0.808816 0.500000 B\n",
"nsites": 24,
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"elements": [
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"Cr",
"B"
],
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"density": 7.146744327391198,
"density_atomic": 0.10160004122548028,
"volume": 236.22037659155043,
"volume_molar": 5.927301492560523,
"formula_full": "Tb4 Cr4 B16",
"formula_reduced": "TbCrB4",
"formula_anonymous": "ABC4",
"energy": -179.61924256,
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"updated_at": "2021-11-28T01:35:16.803000Z",
"spacegroup": 55
},
{
"id": "mp-505321",
"created_at": "2022-09-04T14:41:16.318469Z",
"structure_string": "Cs4 Nb4 Cu8 Te16\n1.0\n6.057652 0.000000 0.000000\n0.000000 8.344996 0.000000\n0.000000 0.000000 21.034351\nCs Nb Cu Te\n4 4 8 16\ndirect\n0.014817 0.703572 0.438359 Cs\n0.514817 0.296428 0.561641 Cs\n0.514817 0.796428 0.938359 Cs\n0.014817 0.203572 0.061641 Cs\n0.259116 0.703554 0.147259 Nb\n0.759116 0.296446 0.852741 Nb\n0.759116 0.796446 0.647259 Nb\n0.259116 0.203554 0.352741 Nb\n0.266610 0.961411 0.247168 Cu\n0.766610 0.038589 0.752832 Cu\n0.766610 0.538589 0.747168 Cu\n0.266610 0.461411 0.252832 Cu\n0.259338 0.795732 0.647002 Cu\n0.759338 0.204268 0.352998 Cu\n0.759338 0.704268 0.147002 Cu\n0.259338 0.295732 0.852998 Cu\n0.512132 0.963043 0.144093 Te\n0.012132 0.036957 0.855907 Te\n0.012132 0.536957 0.644093 Te\n0.512132 0.463043 0.355907 Te\n0.513361 0.946356 0.349045 Te\n0.013361 0.053644 0.650955 Te\n0.013361 0.553644 0.849045 Te\n0.513361 0.446356 0.150955 Te\n0.002202 0.711037 0.250449 Te\n0.502202 0.288963 0.749551 Te\n0.502202 0.788963 0.750449 Te\n0.002202 0.211037 0.249551 Te\n0.006923 0.690734 0.045199 Te\n0.506923 0.309266 0.954801 Te\n0.506923 0.809266 0.545199 Te\n0.006923 0.190734 0.454801 Te\n",
"nsites": 32,
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"elements": [
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"Te"
],
"chemical_system": "Cs-Cu-Nb-Te",
"density": 5.392786009813936,
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