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{
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"results": [
{
"id": "mp-752859",
"created_at": "2022-09-04T14:45:07.114332Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.594703 0.000000 0.000000\n0.000000 5.153283 0.000000\n0.000000 2.227456 6.444394\nLi Fe P O\n2 2 4 14\ndirect\n0.516982 0.738079 0.802372 Li\n0.016982 0.261921 0.197628 Li\n0.155328 0.805816 0.671402 Fe\n0.655328 0.194184 0.328598 Fe\n0.812663 0.608720 0.541851 P\n0.209121 0.819181 0.050305 P\n0.709121 0.180819 0.949695 P\n0.312663 0.391280 0.458149 P\n0.669238 0.964697 0.859683 O\n0.320840 0.896229 0.860584 O\n0.971016 0.748652 0.526120 O\n0.672122 0.805683 0.501023 O\n0.307494 0.576124 0.595862 O\n0.571292 0.317416 0.033383 O\n0.801113 0.427722 0.780018 O\n0.301113 0.572278 0.219982 O\n0.071292 0.682584 0.966617 O\n0.807494 0.423876 0.404138 O\n0.172122 0.194317 0.498977 O\n0.471016 0.251348 0.473880 O\n0.820840 0.103771 0.139416 O\n0.169238 0.035303 0.140317 O\n",
"nsites": 22,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7544456009815277,
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"volume": 285.42824775463424,
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"formula_full": "Li2 Fe2 P4 O14",
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"spacegroup": 4
},
{
"id": "mp-1195825",
"created_at": "2022-09-04T14:40:03.634062Z",
"structure_string": "Si12 Br24\n1.0\n5.192685 9.442170 0.000000\n-5.192685 9.442170 0.000000\n0.000000 5.046928 13.862040\nSi Br\n12 24\ndirect\n0.756505 0.552915 0.078132 Si\n0.447085 0.243495 0.421868 Si\n0.243495 0.447085 0.921868 Si\n0.552915 0.756505 0.578132 Si\n0.821541 0.744277 0.004458 Si\n0.255723 0.178459 0.495542 Si\n0.178459 0.255723 0.995542 Si\n0.744277 0.821541 0.504458 Si\n0.921936 0.331567 0.009322 Si\n0.668433 0.078064 0.490678 Si\n0.078064 0.668433 0.990678 Si\n0.331567 0.921936 0.509322 Si\n0.769143 0.502511 0.234421 Br\n0.497489 0.230857 0.265579 Br\n0.230857 0.497489 0.765579 Br\n0.502511 0.769143 0.734421 Br\n0.679229 0.929876 0.088970 Br\n0.070124 0.320771 0.411030 Br\n0.320771 0.070124 0.911030 Br\n0.929876 0.679229 0.588970 Br\n0.777218 0.822053 0.853320 Br\n0.177947 0.222782 0.646680 Br\n0.222782 0.177947 0.146680 Br\n0.822053 0.777218 0.353320 Br\n0.870932 0.380384 0.862252 Br\n0.619616 0.129068 0.637748 Br\n0.129068 0.619616 0.137748 Br\n0.380384 0.870932 0.362252 Br\n0.884895 0.143979 0.099672 Br\n0.856021 0.115105 0.400328 Br\n0.115105 0.856021 0.900328 Br\n0.143979 0.884895 0.599672 Br\n0.523375 0.635324 0.063409 Br\n0.364676 0.476625 0.436591 Br\n0.476625 0.364676 0.936591 Br\n0.635324 0.523375 0.563409 Br\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 2.7543629193119163,
"density_atomic": 0.026483877105838764,
"volume": 1359.317589948462,
"volume_molar": 22.73889406726,
"formula_full": "Si12 Br24",
"formula_reduced": "SiBr2",
"formula_anonymous": "AB2",
"energy": -140.99747681,
"energy_per_atom": -3.9165965780555556,
"energy_above_hull": null,
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"energy_uncorrected": -128.18147681,
"band_gap": 2.3639,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:06.812000Z",
"spacegroup": 15
},
{
"id": "mp-1312877",
"created_at": "2022-09-04T14:47:05.263756Z",
"structure_string": "Li8 V4 O4 F16\n1.0\n0.004773 0.007124 3.700982\n-4.998410 10.220609 -1.836671\n-9.993623 -0.000763 -0.012784\nLi V O F\n8 4 4 16\ndirect\n0.962259 0.921342 0.903934 Li\n0.458664 0.921266 0.403859 Li\n0.204618 0.421515 0.924676 Li\n0.704866 0.421309 0.424724 Li\n0.616243 0.248416 0.192830 Li\n0.125807 0.248479 0.692964 Li\n0.370969 0.748654 0.808475 Li\n0.877475 0.748337 0.308661 Li\n0.319274 0.559041 0.582095 V\n0.571812 0.059165 0.608804 V\n0.817674 0.558930 0.082023 V\n0.985568 0.059022 0.109021 V\n0.281355 0.567680 0.057142 O\n0.783348 0.567848 0.557179 O\n0.530424 0.067832 0.125041 O\n0.035531 0.068028 0.625009 O\n0.554089 0.123932 0.398775 F\n0.066383 0.123666 0.898977 F\n0.300237 0.623743 0.727342 F\n0.798905 0.623655 0.227324 F\n0.693518 0.390754 0.250576 F\n0.195269 0.390849 0.750636 F\n0.447812 0.890986 0.608435 F\n0.947842 0.890824 0.108720 F\n0.474307 0.951703 0.829124 F\n0.976696 0.951655 0.329356 F\n0.718329 0.451569 0.969117 F\n0.219348 0.451671 0.469170 F\n0.863402 0.736965 0.903879 F\n0.366034 0.737028 0.403891 F\n0.115448 0.236990 0.109122 F\n0.616486 0.237142 0.609125 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.7543492521600728,
"density_atomic": 0.08461904225913042,
"volume": 378.16547133688687,
"volume_molar": 7.116767809257745,
"formula_full": "Li8 V4 O4 F16",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -198.90022931,
"energy_per_atom": -6.2156321659375,
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"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.544000Z",
"spacegroup": 1
},
{
"id": "mp-1203808",
"created_at": "2022-09-04T14:41:26.554360Z",
"structure_string": "Mg17 Si20 O60\n1.0\n23.051043 2.675538 0.000000\n-23.051043 2.675538 0.000000\n0.000000 1.948555 9.456965\nMg Si O\n17 20 60\ndirect\n0.765521 0.234479 0.500000 Mg\n0.234479 0.765521 0.500000 Mg\n0.301251 0.698749 0.500000 Mg\n0.698749 0.301251 0.500000 Mg\n0.837563 0.162437 0.500000 Mg\n0.162437 0.837563 0.500000 Mg\n0.371337 0.628663 0.500000 Mg\n0.628663 0.371337 0.500000 Mg\n0.902403 0.097597 0.500000 Mg\n0.097597 0.902403 0.500000 Mg\n0.959436 0.040564 0.000000 Mg\n0.040564 0.959436 0.000000 Mg\n0.428002 0.571998 0.000000 Mg\n0.571998 0.428002 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.894595 0.105405 0.000000 Mg\n0.105405 0.894595 0.000000 Mg\n0.538446 0.005200 0.209001 Si\n0.994800 0.461554 0.790999 Si\n0.461554 0.994800 0.790999 Si\n0.005200 0.538446 0.209001 Si\n0.593097 0.925682 0.212494 Si\n0.074318 0.406903 0.787506 Si\n0.406903 0.074318 0.787506 Si\n0.925682 0.593097 0.212494 Si\n0.134441 0.397949 0.203093 Si\n0.602051 0.865559 0.796907 Si\n0.865559 0.602051 0.796907 Si\n0.397949 0.134441 0.203093 Si\n0.200944 0.268285 0.285120 Si\n0.731715 0.799056 0.714880 Si\n0.799056 0.731715 0.714880 Si\n0.268285 0.200944 0.285120 Si\n0.657797 0.794244 0.298030 Si\n0.205756 0.342203 0.701970 Si\n0.342203 0.205756 0.701970 Si\n0.794244 0.657797 0.298030 Si\n0.982102 0.378881 0.408957 O\n0.621119 0.017898 0.591043 O\n0.017898 0.621119 0.591043 O\n0.378881 0.982102 0.408957 O\n0.294908 0.795833 0.150478 O\n0.204167 0.705092 0.849522 O\n0.705092 0.204167 0.849522 O\n0.795833 0.294908 0.150478 O\n0.470332 0.936920 0.382469 O\n0.063080 0.529668 0.617531 O\n0.529668 0.063080 0.617531 O\n0.936920 0.470332 0.382469 O\n0.590633 0.989812 0.154435 O\n0.010188 0.409367 0.845565 O\n0.409367 0.010188 0.845565 O\n0.989812 0.590633 0.154435 O\n0.537290 0.865661 0.384966 O\n0.134339 0.462710 0.615034 O\n0.462710 0.134339 0.615034 O\n0.865661 0.537290 0.384966 O\n0.380649 0.681200 0.151361 O\n0.318800 0.619351 0.848639 O\n0.619351 0.318800 0.848639 O\n0.681200 0.380649 0.151361 O\n0.874962 0.170675 0.147992 O\n0.829325 0.125038 0.852008 O\n0.125038 0.829325 0.852008 O\n0.170675 0.874962 0.147992 O\n0.080179 0.339154 0.377185 O\n0.660846 0.919821 0.622815 O\n0.919821 0.660846 0.622815 O\n0.339154 0.080179 0.377185 O\n0.171783 0.374785 0.118285 O\n0.625215 0.828217 0.881715 O\n0.828217 0.625215 0.881715 O\n0.374785 0.171783 0.118285 O\n0.894170 0.894170 0.065628 O\n0.105830 0.105830 0.934372 O\n0.269565 0.339981 0.112205 O\n0.660019 0.730435 0.887795 O\n0.730435 0.660019 0.887795 O\n0.339981 0.269565 0.112205 O\n0.716139 0.858058 0.123566 O\n0.141942 0.283861 0.876434 O\n0.283861 0.141942 0.876434 O\n0.858058 0.716139 0.123566 O\n0.630615 0.826910 0.383503 O\n0.173090 0.369385 0.616497 O\n0.369385 0.173090 0.616497 O\n0.826910 0.630615 0.383503 O\n0.909012 0.007257 0.347585 O\n0.992743 0.090988 0.652415 O\n0.090988 0.992743 0.652415 O\n0.007257 0.909012 0.347585 O\n0.399804 0.502563 0.348987 O\n0.497437 0.600196 0.651013 O\n0.600196 0.497437 0.651013 O\n0.502563 0.399804 0.348987 O\n0.227216 0.227216 0.339024 O\n0.772784 0.772784 0.660976 O\n",
"nsites": 97,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.7543234369950427,
"density_atomic": 0.08315497790085338,
"volume": 1166.4966120928345,
"volume_molar": 7.2420688598826475,
"formula_full": "Mg17 Si20 O60",
"formula_reduced": "Mg17(SiO3)20",
"formula_anonymous": "A17B20C60",
"energy": -716.52535001,
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"updated_at": "2021-11-28T01:35:20.876000Z",
"spacegroup": 12
},
{
"id": "mp-753749",
"created_at": "2022-09-04T14:46:08.078400Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.091661 0.000000 0.000000\n0.000000 6.821419 0.000000\n0.000000 0.000000 10.412434\nLi V Si O\n4 4 4 16\ndirect\n0.185397 0.786716 0.656089 Li\n0.685397 0.286716 0.843911 Li\n0.314603 0.786716 0.156089 Li\n0.814603 0.286716 0.343911 Li\n0.182967 0.282835 0.658645 V\n0.682967 0.782835 0.841355 V\n0.317033 0.282835 0.158645 V\n0.817033 0.782835 0.341355 V\n0.681869 0.537933 0.593341 Si\n0.181869 0.037933 0.906659 Si\n0.818131 0.537933 0.093341 Si\n0.318131 0.037933 0.406659 Si\n0.244181 0.046707 0.560181 O\n0.362580 0.527054 0.616903 O\n0.812047 0.342406 0.661187 O\n0.798095 0.734525 0.666175 O\n0.298095 0.234525 0.833825 O\n0.312047 0.842406 0.838813 O\n0.862580 0.027054 0.883097 O\n0.744181 0.546707 0.939819 O\n0.255819 0.046707 0.060181 O\n0.137420 0.527054 0.116903 O\n0.687953 0.342406 0.161187 O\n0.701905 0.734525 0.166175 O\n0.201905 0.234525 0.333825 O\n0.187953 0.842406 0.338813 O\n0.637420 0.027054 0.383097 O\n0.755819 0.546707 0.439819 O\n",
"nsites": 28,
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"elements": [
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"Si",
"O"
],
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"density": 2.7543191980564754,
"density_atomic": 0.07742327933925476,
"volume": 361.64833418265687,
"volume_molar": 7.778204193098141,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.57923009,
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"updated_at": "2021-11-28T01:37:21.863000Z",
"spacegroup": 33
},
{
"id": "mp-1194099",
"created_at": "2022-09-04T14:46:11.180624Z",
"structure_string": "Be4 As4 O20\n1.0\n4.826112 0.000000 0.000000\n0.000000 8.883313 0.000000\n0.000000 0.000000 9.221327\nBe As O\n4 4 20\ndirect\n0.620751 0.292971 0.459310 Be\n0.379249 0.792971 0.540690 Be\n0.620751 0.792971 0.040690 Be\n0.379249 0.292971 0.959310 Be\n0.893349 0.972019 0.456825 As\n0.106651 0.472019 0.543175 As\n0.893349 0.472019 0.043175 As\n0.106651 0.972019 0.956825 As\n0.505682 0.193699 0.322086 O\n0.494318 0.693699 0.677914 O\n0.505682 0.693699 0.177914 O\n0.494318 0.193699 0.822086 O\n0.649567 0.833462 0.449000 O\n0.350433 0.333462 0.551000 O\n0.649567 0.333462 0.051000 O\n0.350433 0.833462 0.949000 O\n0.062271 0.989057 0.291701 O\n0.937729 0.489057 0.708299 O\n0.062271 0.489057 0.208299 O\n0.937729 0.989057 0.791701 O\n0.167072 0.929031 0.570362 O\n0.832928 0.429031 0.429638 O\n0.167072 0.429031 0.929638 O\n0.832928 0.929031 0.070362 O\n0.760973 0.139660 0.520339 O\n0.239027 0.639660 0.479661 O\n0.760973 0.639660 0.979661 O\n0.239027 0.139660 0.020339 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.7542529007132592,
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"volume": 395.33547214751974,
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"formula_full": "Be4 As4 O20",
"formula_reduced": "BeAsO5",
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"energy": -167.90870126000002,
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"spacegroup": 29
},
{
"id": "mp-1219963",
"created_at": "2022-09-04T14:39:10.034848Z",
"structure_string": "Rh2 Au2 N10 Cl12 O1\n1.0\n0.000000 -8.478587 0.000000\n-7.061463 -4.239293 1.726900\n-1.837914 0.000000 -11.445742\nRh Au N Cl O\n2 2 10 12 1\ndirect\n0.736733 0.518717 0.793728 Rh\n0.255450 0.481283 0.206272 Rh\n0.015166 0.000000 0.000000 Au\n0.498934 0.000000 0.500000 Au\n0.565516 0.615786 0.696506 N\n0.874848 0.635630 0.763515 N\n0.510479 0.364370 0.236485 N\n0.181303 0.384214 0.303494 N\n0.636501 0.603291 0.951052 N\n0.239792 0.396709 0.048948 N\n0.631355 0.325230 0.807472 N\n0.969824 0.284988 0.780849 N\n0.254812 0.715012 0.219151 N\n0.956585 0.674770 0.192528 N\n0.651699 0.680858 0.494784 Cl\n0.332557 0.319142 0.505216 Cl\n0.772118 0.549426 0.059047 Cl\n0.321544 0.450574 0.940953 Cl\n0.285944 0.000000 0.000000 Cl\n0.746245 0.000000 0.000000 Cl\n0.507232 0.987310 0.299647 Cl\n0.494542 0.012690 0.700353 Cl\n0.892524 0.192856 0.478925 Cl\n0.085380 0.807144 0.521075 Cl\n0.081903 0.918834 0.236146 Cl\n0.000737 0.081166 0.763854 Cl\n0.878277 0.000000 0.500000 O\n",
"nsites": 27,
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"N",
"Cl",
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],
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"density": 2.75422493008912,
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"volume": 712.1807671574346,
"volume_molar": 15.884640097729097,
"formula_full": "Rh2 Au2 N10 Cl12 O1",
"formula_reduced": "Rh2Au2N10Cl12O",
"formula_anonymous": "AB2C2D10E12",
"energy": -107.53966286,
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"updated_at": "2021-11-28T01:34:27.785000Z",
"spacegroup": 5
},
{
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{
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{
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