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{
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"results": [
{
"id": "mp-1080313",
"created_at": "2022-09-04T14:41:26.284813Z",
"structure_string": "Ce2 Se4\n1.0\n12.067136 -2.150044 0.000000\n12.067136 2.150044 0.000000\n11.684055 0.000000 3.704230\nCe Se\n2 4\ndirect\n0.916393 0.916393 0.916393 Ce\n0.083607 0.083607 0.083607 Ce\n0.790437 0.790437 0.790437 Se\n0.209563 0.209563 0.209563 Se\n0.623382 0.623382 0.623382 Se\n0.376618 0.376618 0.376618 Se\n",
"nsites": 6,
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"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 5.149538668731821,
"density_atomic": 0.03121560488284925,
"volume": 192.21155644805629,
"volume_molar": 19.292084143814677,
"formula_full": "Ce2 Se4",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -36.97190379,
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"updated_at": "2021-11-28T01:35:20.349000Z",
"spacegroup": 166
},
{
"id": "mp-1340913",
"created_at": "2022-09-04T14:41:26.302134Z",
"structure_string": "Li4 V2 P4 O14\n1.0\n5.291950 0.000000 0.000000\n-1.954824 6.346503 0.000000\n-0.787733 -3.560453 8.220104\nLi V P O\n4 2 4 14\ndirect\n0.094677 0.740325 0.016157 Li\n0.585251 0.445745 0.743471 Li\n0.414749 0.554255 0.256529 Li\n0.905323 0.259675 0.983843 Li\n0.738252 0.240586 0.360995 V\n0.261748 0.759414 0.639005 V\n0.854433 0.765731 0.386539 P\n0.691726 0.807167 0.883005 P\n0.308274 0.192833 0.116995 P\n0.145567 0.234269 0.613461 P\n0.744477 0.572875 0.324121 O\n0.645457 0.885352 0.418448 O\n0.431679 0.726548 0.836798 O\n0.112447 0.324036 0.150385 O\n0.377640 0.184742 0.944256 O\n0.059515 0.302269 0.469489 O\n0.866018 0.066899 0.769618 O\n0.133982 0.933101 0.230382 O\n0.940485 0.697731 0.530511 O\n0.622360 0.815258 0.055744 O\n0.887553 0.675964 0.849615 O\n0.568321 0.273452 0.163202 O\n0.354543 0.114648 0.581552 O\n0.255523 0.427125 0.675879 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8722718483764056,
"density_atomic": 0.08693280794095068,
"volume": 276.07528812714827,
"volume_molar": 6.927351022746849,
"formula_full": "Li4 V2 P4 O14",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -125.2288353,
"energy_per_atom": -5.2178681375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.859000Z",
"spacegroup": 2
},
{
"id": "mp-639682",
"created_at": "2022-09-04T14:41:26.322596Z",
"structure_string": "Si5 O10\n1.0\n-3.619633 3.619633 6.103333\n3.619633 -3.619633 6.103333\n3.619633 3.619633 -6.103333\nSi O\n5 10\ndirect\n0.000000 0.000000 0.000000 Si\n0.788584 0.994986 0.206402 Si\n0.005014 0.211416 0.793598 Si\n0.417819 0.211416 0.206402 Si\n0.788584 0.582181 0.793598 Si\n0.261618 0.077721 0.183898 O\n0.922279 0.106177 0.183898 O\n0.922279 0.738382 0.816102 O\n0.893823 0.077721 0.816102 O\n0.734823 0.734823 0.000000 O\n0.265177 0.265177 0.000000 O\n0.566061 0.066061 0.132121 O\n0.933939 0.066061 0.500000 O\n0.566061 0.433939 0.500000 O\n0.933939 0.433939 0.867879 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5596385904711612,
"density_atomic": 0.04689592687170089,
"volume": 319.8572029728167,
"volume_molar": 12.841500662681286,
"formula_full": "Si5 O10",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -125.17724992,
"energy_per_atom": -8.345149994666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -118.30724992,
"band_gap": 5.6453,
"is_gap_direct": true,
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"total_magnetization": 5.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.037000Z",
"spacegroup": 119
},
{
"id": "mp-1245050",
"created_at": "2022-09-04T14:41:26.347190Z",
"structure_string": "Zn50 S50\n1.0\n12.620603 -0.327894 -0.053781\n-0.322129 13.703054 0.180280\n-0.043771 0.167702 13.437974\nZn S\n50 50\ndirect\n0.383435 0.616839 0.926045 Zn\n0.074094 0.125761 0.624581 Zn\n0.545545 0.707559 0.889577 Zn\n0.090245 0.367116 0.519845 Zn\n0.132824 0.795407 0.081920 Zn\n0.732397 0.451533 0.420238 Zn\n0.944533 0.190655 0.775404 Zn\n0.776767 0.882160 0.819808 Zn\n0.060370 0.581020 0.919784 Zn\n0.150819 0.226754 0.761547 Zn\n0.808935 0.239993 0.977683 Zn\n0.898530 0.745555 0.315565 Zn\n0.355201 0.482554 0.589008 Zn\n0.332325 0.752174 0.485435 Zn\n0.941146 0.593401 0.414396 Zn\n0.473058 0.281747 0.841501 Zn\n0.323110 0.228698 0.416622 Zn\n0.035209 0.992194 0.262731 Zn\n0.370774 0.925135 0.932525 Zn\n0.978443 0.335525 0.877289 Zn\n0.228142 0.790457 0.709551 Zn\n0.533161 0.978041 0.463538 Zn\n0.826292 0.134296 0.648843 Zn\n0.766521 0.942947 0.454545 Zn\n0.379138 0.030537 0.547320 Zn\n0.551463 0.932835 0.865727 Zn\n0.304328 0.901419 0.303178 Zn\n0.571480 0.806097 0.617378 Zn\n0.531992 0.078433 0.670063 Zn\n0.639473 0.091555 0.045379 Zn\n0.720574 0.421930 0.860255 Zn\n0.952496 0.518871 0.660249 Zn\n0.425531 0.079689 0.825721 Zn\n0.911374 0.039121 0.045697 Zn\n0.436259 0.032270 0.279170 Zn\n0.185200 0.058579 0.997568 Zn\n0.576651 0.313378 0.087412 Zn\n0.543062 0.514829 0.677334 Zn\n0.251148 0.478599 0.736594 Zn\n0.792838 0.654547 0.737240 Zn\n0.082287 0.655699 0.658501 Zn\n0.807641 0.243349 0.448985 Zn\n0.225354 0.365266 0.978347 Zn\n0.690487 0.877819 0.225818 Zn\n0.975428 0.311347 0.326899 Zn\n0.506862 0.520984 0.260619 Zn\n0.231073 0.522361 0.378459 Zn\n0.474441 0.810977 0.153513 Zn\n0.095918 0.726257 0.358442 Zn\n0.046544 0.839863 0.685501 Zn\n0.508915 0.548304 0.507600 S\n0.135625 0.892332 0.363213 S\n0.618076 0.834022 0.448764 S\n0.954053 0.652656 0.149287 S\n0.332347 0.492476 0.045454 S\n0.273100 0.378972 0.468078 S\n0.802535 0.137301 0.123032 S\n0.636801 0.727008 0.158444 S\n0.647524 0.631757 0.281812 S\n0.849896 0.967507 0.604415 S\n0.719752 0.109896 0.878748 S\n0.670192 0.177193 0.554985 S\n0.566465 0.264510 0.258921 S\n0.315069 0.835620 0.068783 S\n0.217379 0.623169 0.828142 S\n0.679108 0.097576 0.421239 S\n0.399627 0.745295 0.324082 S\n0.795542 0.341806 0.311942 S\n0.638486 0.939621 0.707188 S\n0.852651 0.907844 0.301405 S\n0.981905 0.222159 0.493278 S\n0.859415 0.033127 0.877747 S\n0.062544 0.959081 0.090932 S\n0.053771 0.207297 0.112441 S\n0.595711 0.371331 0.747464 S\n0.235767 0.114333 0.516212 S\n0.412898 0.198556 0.270900 S\n0.049746 0.464774 0.370219 S\n0.611982 0.668630 0.721106 S\n0.547774 0.433186 0.414026 S\n0.492834 0.186850 0.986323 S\n0.865373 0.521388 0.816215 S\n0.012509 0.967211 0.574672 S\n0.343045 0.610836 0.264009 S\n0.188081 0.647770 0.489532 S\n0.212371 0.207982 0.070814 S\n0.734632 0.381651 0.023503 S\n0.079033 0.401347 0.688163 S\n0.055173 0.171328 0.263103 S\n0.979106 0.709670 0.002993 S\n0.114414 0.658722 0.196686 S\n0.243016 0.017524 0.848177 S\n0.380460 0.840914 0.618092 S\n0.561286 0.976160 0.162684 S\n0.819476 0.547750 0.534964 S\n0.294146 0.322751 0.824274 S\n0.059715 0.429455 0.994128 S\n0.906047 0.781424 0.781397 S\n0.445664 0.421319 0.133512 S\n0.663655 0.827884 0.948522 S\n",
"nsites": 100,
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"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4851245767358754,
"density_atomic": 0.04306360829450281,
"volume": 2322.146330983725,
"volume_molar": 13.98429207050154,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -327.63487088,
"energy_per_atom": -3.2763487088,
"energy_above_hull": null,
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"energy_uncorrected": -302.48487088,
"band_gap": 0.8705,
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"updated_at": "2021-11-28T01:35:19.873000Z",
"spacegroup": 1
},
{
"id": "mp-1221406",
"created_at": "2022-09-04T14:41:26.356920Z",
"structure_string": "Na3 Eu3 F12\n1.0\n6.239249 0.000000 0.000000\n-3.098758 6.516419 0.000000\n-3.113530 -2.297296 6.138977\nNa Eu F\n3 3 12\ndirect\n0.246921 0.913912 0.579379 Na\n0.342439 0.678896 0.997363 Na\n0.833068 0.166251 0.511044 Na\n0.001970 0.001356 0.002256 Eu\n0.504209 0.505050 0.504089 Eu\n0.745635 0.411824 0.080570 Eu\n0.904187 0.627137 0.875624 F\n0.384248 0.135016 0.370975 F\n0.504150 0.742228 0.760103 F\n0.990839 0.235957 0.264574 F\n0.365173 0.388333 0.112392 F\n0.858129 0.883815 0.625002 F\n0.249976 0.653646 0.298509 F\n0.790381 0.194207 0.842322 F\n0.394711 0.038626 0.992677 F\n0.857544 0.503183 0.453108 F\n0.826671 0.773636 0.178321 F\n0.365749 0.312928 0.717694 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Eu",
"F"
],
"chemical_system": "Eu-F-Na",
"density": 5.008592466651051,
"density_atomic": 0.07211658939192964,
"volume": 249.59583019346624,
"volume_molar": 8.350562347411731,
"formula_full": "Na3 Eu3 F12",
"formula_reduced": "NaEuF4",
"formula_anonymous": "ABC4",
"energy": -123.36706367,
"energy_per_atom": -6.853725759444444,
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"updated_at": "2021-11-28T01:35:19.173000Z",
"spacegroup": 1
},
{
"id": "mp-1097888",
"created_at": "2022-09-04T14:41:26.378052Z",
"structure_string": "La2 Fe2 O5\n1.0\n2.930999 2.847654 0.000000\n-2.930999 2.847654 0.000000\n0.000000 0.669670 7.505768\nLa Fe O\n2 2 5\ndirect\n0.002245 0.997755 0.000000 La\n0.931181 0.068819 0.500000 La\n0.479741 0.488135 0.233160 Fe\n0.511865 0.520259 0.766840 Fe\n0.997223 0.462295 0.206090 O\n0.010925 0.515453 0.782384 O\n0.553366 0.446634 0.500000 O\n0.484547 0.989075 0.217616 O\n0.537705 0.002777 0.793910 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 6.222354732195789,
"density_atomic": 0.07183142584607755,
"volume": 125.29335028494992,
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"formula_full": "La2 Fe2 O5",
"formula_reduced": "La2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -75.30329148,
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"updated_at": "2021-11-28T01:35:23.836000Z",
"spacegroup": 5
},
{
"id": "mp-1106175",
"created_at": "2022-09-04T14:41:26.288254Z",
"structure_string": "Mg4 Ge2 B4 Ir10\n1.0\n0.000000 0.000000 2.957258\n9.471329 0.000000 0.000000\n0.000000 9.471329 0.000000\nMg Ge B Ir\n4 2 4 10\ndirect\n0.000000 0.325656 0.825656 Mg\n0.000000 0.674344 0.174344 Mg\n0.000000 0.174344 0.325656 Mg\n0.000000 0.825656 0.674344 Mg\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.125556 0.625556 B\n0.000000 0.874444 0.374444 B\n0.000000 0.374444 0.125556 B\n0.000000 0.625556 0.874444 B\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.573104 0.713337 Ir\n0.500000 0.426896 0.286663 Ir\n0.500000 0.926896 0.213337 Ir\n0.500000 0.073104 0.786663 Ir\n0.500000 0.713337 0.426896 Ir\n0.500000 0.286663 0.573104 Ir\n0.500000 0.213337 0.073104 Ir\n0.500000 0.786663 0.926896 Ir\n",
"nsites": 20,
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"elements": [
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"Ge",
"B",
"Ir"
],
"chemical_system": "B-Ge-Ir-Mg",
"density": 13.820386542705707,
"density_atomic": 0.0753909012276252,
"volume": 265.28400210543543,
"volume_molar": 7.987888010275343,
"formula_full": "Mg4 Ge2 B4 Ir10",
"formula_reduced": "Mg2GeB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy": -140.75386374,
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"band_gap": 0.0,
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"total_magnetization": 5.1e-06,
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"updated_at": "2021-11-28T01:35:21.277000Z",
"spacegroup": 127
},
{
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}