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{
"id": "mp-721686",
"created_at": "2022-09-04T14:46:29.651453Z",
"structure_string": "Sn4 H16 Cl8 O8\n1.0\n7.223469 0.000000 0.000000\n0.000000 8.998451 0.000000\n0.000000 3.793371 8.435616\nSn H Cl O\n4 16 8 8\ndirect\n0.755243 0.965428 0.379910 Sn\n0.255243 0.534572 0.620090 Sn\n0.244757 0.034572 0.620090 Sn\n0.744757 0.465428 0.379910 Sn\n0.530199 0.094362 0.101604 H\n0.030199 0.405638 0.898396 H\n0.469801 0.905638 0.898396 H\n0.969801 0.594362 0.101604 H\n0.700691 0.014786 0.049701 H\n0.200691 0.485214 0.950299 H\n0.299309 0.985214 0.950299 H\n0.799309 0.514786 0.049701 H\n0.751318 0.794774 0.990514 H\n0.251318 0.705226 0.009486 H\n0.248682 0.205226 0.009486 H\n0.748682 0.294774 0.990514 H\n0.791278 0.961973 0.843630 H\n0.291278 0.538027 0.156370 H\n0.208722 0.038027 0.156370 H\n0.708722 0.461973 0.843630 H\n0.991602 0.815617 0.282816 Cl\n0.491602 0.684383 0.717184 Cl\n0.008398 0.184383 0.717184 Cl\n0.508398 0.315617 0.282816 Cl\n0.002050 0.196305 0.307600 Cl\n0.502050 0.303695 0.692400 Cl\n0.997950 0.803695 0.692400 Cl\n0.497950 0.696305 0.307600 Cl\n0.669202 0.086234 0.106453 O\n0.169202 0.413766 0.893547 O\n0.330798 0.913766 0.893547 O\n0.830798 0.586234 0.106453 O\n0.704278 0.907664 0.932346 O\n0.204278 0.592336 0.067654 O\n0.295722 0.092336 0.067654 O\n0.795722 0.407664 0.932346 O\n",
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"volume": 548.3153086450052,
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"formula_full": "Sn4 H16 Cl8 O8",
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},
{
"id": "mp-1193282",
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"structure_string": "Cs12 Fe4 S12\n1.0\n3.769055 -9.644084 0.000000\n3.769055 9.644084 0.000000\n0.000000 0.000000 13.562638\nCs Fe S\n12 4 12\ndirect\n0.875002 0.875002 0.684407 Cs\n0.124998 0.124998 0.315593 Cs\n0.624998 0.624998 0.184407 Cs\n0.375002 0.375002 0.815593 Cs\n0.167580 0.521545 0.125219 Cs\n0.478455 0.832420 0.874781 Cs\n0.978455 0.332420 0.625219 Cs\n0.667580 0.021545 0.374781 Cs\n0.832420 0.478455 0.874781 Cs\n0.521545 0.167580 0.125219 Cs\n0.021545 0.667580 0.374781 Cs\n0.332420 0.978455 0.625219 Cs\n0.926287 0.073713 0.000000 Fe\n0.426287 0.573713 0.500000 Fe\n0.073713 0.926287 0.000000 Fe\n0.573713 0.426287 0.500000 Fe\n0.289870 0.289870 0.560668 S\n0.710130 0.710130 0.439332 S\n0.210130 0.210130 0.060668 S\n0.789870 0.789870 0.939332 S\n0.733323 0.014532 0.117397 S\n0.985468 0.266677 0.882603 S\n0.485468 0.766677 0.617397 S\n0.233323 0.514532 0.382603 S\n0.266677 0.985468 0.882603 S\n0.014532 0.733323 0.117397 S\n0.514532 0.233323 0.382603 S\n0.766677 0.485468 0.617397 S\n",
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"elements": [
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],
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"density": 3.7102312684752876,
"density_atomic": 0.028398173364997965,
"volume": 985.978909281231,
"volume_molar": 21.206084921724447,
"formula_full": "Cs12 Fe4 S12",
"formula_reduced": "Cs3FeS3",
"formula_anonymous": "AB3C3",
"energy": -125.47192311,
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"updated_at": "2021-11-28T01:37:32.447000Z",
"spacegroup": 64
},
{
"id": "mp-32539",
"created_at": "2022-09-04T14:46:22.898451Z",
"structure_string": "W2 Cl4 O4\n1.0\n3.874579 0.000000 0.000000\n0.000000 7.724346 0.000000\n0.000000 0.000000 8.322164\nW Cl O\n2 4 4\ndirect\n0.528830 0.523181 0.000000 W\n0.471170 0.023181 0.000000 W\n0.490217 0.540963 0.279041 Cl\n0.490217 0.540963 0.720959 Cl\n0.509783 0.040963 0.279041 Cl\n0.509783 0.040963 0.720959 Cl\n0.004274 0.533335 0.000000 O\n0.995726 0.033335 0.000000 O\n0.501808 0.283559 0.000000 O\n0.498192 0.783559 0.000000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.8234211193020937,
"density_atomic": 0.040149254970187724,
"volume": 249.07062428494282,
"volume_molar": 14.99938358625,
"formula_full": "W2 Cl4 O4",
"formula_reduced": "W(ClO)2",
"formula_anonymous": "AB2C2",
"energy": -70.48010486,
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"band_gap": 1.7864,
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"total_magnetization": 3.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.506000Z",
"spacegroup": 26
},
{
"id": "mp-15275",
"created_at": "2022-09-04T14:46:26.664576Z",
"structure_string": "Na2 Gd2 Ti2 O8\n1.0\n3.741916 0.000000 0.000000\n0.000000 3.741916 0.000000\n0.000000 0.000000 12.912158\nNa Gd Ti O\n2 2 2 8\ndirect\n0.500000 0.000000 0.583197 Na\n0.000000 0.500000 0.416803 Na\n0.000000 0.500000 0.105752 Gd\n0.500000 0.000000 0.894248 Gd\n0.500000 0.000000 0.266485 Ti\n0.000000 0.500000 0.733515 Ti\n0.000000 0.500000 0.933579 O\n0.500000 0.000000 0.066421 O\n0.000000 0.500000 0.596421 O\n0.500000 0.000000 0.403579 O\n0.000000 0.000000 0.228280 O\n0.500000 0.500000 0.228280 O\n0.000000 0.000000 0.771720 O\n0.500000 0.500000 0.771720 O\n",
"nsites": 14,
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"elements": [
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"Ti",
"O"
],
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"density": 5.365747680606683,
"density_atomic": 0.07743568346564043,
"volume": 180.7952015586205,
"volume_molar": 7.776958232275601,
"formula_full": "Na2 Gd2 Ti2 O8",
"formula_reduced": "NaGdTiO4",
"formula_anonymous": "ABCD4",
"energy": -132.98642801,
"energy_per_atom": -9.499030572142857,
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"updated_at": "2021-11-28T01:37:37.235000Z",
"spacegroup": 129
},
{
"id": "mp-559311",
"created_at": "2022-09-04T14:46:29.391849Z",
"structure_string": "Rb8 Mn8 V8 O32\n1.0\n5.754227 -9.966613 0.000000\n5.754227 9.966613 0.000000\n0.000000 0.000000 9.208440\nRb Mn V O\n8 8 8 32\ndirect\n0.000000 0.000000 0.386207 Rb\n0.000000 0.000000 0.886207 Rb\n0.472525 0.517354 0.400535 Rb\n0.955171 0.472525 0.900535 Rb\n0.482646 0.955171 0.400535 Rb\n0.527475 0.482646 0.900535 Rb\n0.044829 0.527475 0.400535 Rb\n0.517354 0.044829 0.900535 Rb\n0.835036 0.164246 0.203580 Mn\n0.835754 0.670790 0.203580 Mn\n0.670790 0.835036 0.703580 Mn\n0.164246 0.329210 0.703580 Mn\n0.666667 0.333333 0.567933 Mn\n0.329210 0.164964 0.203580 Mn\n0.333333 0.666667 0.067933 Mn\n0.164964 0.835754 0.703580 Mn\n0.172665 0.840187 0.095241 V\n0.827335 0.159813 0.595241 V\n0.332478 0.172665 0.595241 V\n0.667522 0.827335 0.095241 V\n0.666667 0.333333 0.159558 V\n0.159813 0.332478 0.095241 V\n0.333333 0.666667 0.659558 V\n0.840187 0.667522 0.595241 V\n0.232159 0.503989 0.591884 O\n0.307417 0.484058 0.133945 O\n0.818796 0.806060 0.621944 O\n0.503989 0.271830 0.091884 O\n0.012736 0.818796 0.121944 O\n0.667186 0.781026 0.915060 O\n0.289207 0.971089 0.204220 O\n0.271830 0.767841 0.591884 O\n0.728170 0.232159 0.091884 O\n0.823359 0.307417 0.633945 O\n0.666667 0.333333 0.346678 O\n0.781026 0.113839 0.415060 O\n0.028911 0.318118 0.204220 O\n0.333333 0.666667 0.846678 O\n0.886161 0.667186 0.415060 O\n0.318118 0.289207 0.704220 O\n0.484058 0.176641 0.633945 O\n0.332814 0.218974 0.415060 O\n0.218974 0.886161 0.915060 O\n0.767841 0.496011 0.091884 O\n0.681882 0.710793 0.204220 O\n0.515942 0.823359 0.133945 O\n0.987264 0.181204 0.621944 O\n0.806060 0.987264 0.121944 O\n0.496011 0.728170 0.591884 O\n0.181204 0.193940 0.121944 O\n0.710793 0.028911 0.704220 O\n0.971089 0.681882 0.704220 O\n0.692583 0.515942 0.633945 O\n0.113839 0.332814 0.915060 O\n0.193940 0.012736 0.621944 O\n0.176641 0.692583 0.133945 O\n",
"nsites": 56,
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"elements": [
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"V",
"O"
],
"chemical_system": "Mn-O-Rb-V",
"density": 3.2115575230790223,
"density_atomic": 0.05301971428747777,
"volume": 1056.2108972591373,
"volume_molar": 11.358304813465042,
"formula_full": "Rb8 Mn8 V8 O32",
"formula_reduced": "RbMnVO4",
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"energy": -443.25123225,
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"updated_at": "2021-11-28T01:37:40.977000Z",
"spacegroup": 173
},
{
"id": "mp-546810",
"created_at": "2022-09-04T14:46:27.386458Z",
"structure_string": "Rb2 C4 O4\n1.0\n3.480584 5.570448 0.000000\n-3.480584 5.570448 0.000000\n0.000000 0.073320 4.545591\nRb C O\n2 4 4\ndirect\n0.341977 0.341977 0.798515 Rb\n0.658023 0.658023 0.201485 Rb\n0.842466 0.055199 0.397987 C\n0.944801 0.157534 0.602013 C\n0.157534 0.944801 0.602013 C\n0.055199 0.842466 0.397987 C\n0.650743 0.122813 0.278398 O\n0.122813 0.650743 0.278398 O\n0.877187 0.349257 0.721602 O\n0.349257 0.877187 0.721602 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.6658524278736464,
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"volume": 176.26358383423354,
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"formula_full": "Rb2 C4 O4",
"formula_reduced": "Rb(CO)2",
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"energy": -71.86186737,
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"spacegroup": 12
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{
"id": "mp-567814",
"created_at": "2022-09-04T14:46:22.910026Z",
"structure_string": "Pu6 Zn44\n1.0\n-4.433936 4.433936 10.604037\n4.433936 -4.433936 10.604037\n4.433936 4.433936 -10.604037\nPu Zn\n6 44\ndirect\n0.750000 0.250000 0.500000 Pu\n0.378123 0.378123 0.000000 Pu\n0.128123 0.628123 0.500000 Pu\n0.371877 0.871877 0.500000 Pu\n0.621877 0.621877 0.000000 Pu\n0.000000 0.000000 0.000000 Pu\n0.135861 0.289997 0.154136 Zn\n0.135861 0.981726 0.845864 Zn\n0.731726 0.385861 0.345864 Zn\n0.093361 0.243310 0.850052 Zn\n0.250503 0.969258 0.718755 Zn\n0.875000 0.125000 0.250000 Zn\n0.993310 0.343361 0.350052 Zn\n0.614139 0.960003 0.345864 Zn\n0.915765 0.445215 0.989199 Zn\n0.676565 0.165765 0.970549 Zn\n0.293984 0.323435 0.489199 Zn\n0.195215 0.165765 0.489199 Zn\n0.834235 0.804785 0.510801 Zn\n0.073435 0.543984 0.989199 Zn\n0.656639 0.006690 0.649948 Zn\n0.499497 0.718252 0.218755 Zn\n0.030742 0.749497 0.281245 Zn\n0.356742 0.006690 0.350052 Zn\n0.073435 0.084235 0.529451 Zn\n0.756690 0.606742 0.850052 Zn\n0.993310 0.643258 0.649948 Zn\n0.393258 0.243310 0.149948 Zn\n0.281748 0.500503 0.781245 Zn\n0.456016 0.926565 0.010801 Zn\n0.456016 0.445215 0.529451 Zn\n0.293984 0.804785 0.970549 Zn\n0.499497 0.280742 0.781245 Zn\n0.756690 0.906639 0.149948 Zn\n0.250503 0.531748 0.281245 Zn\n0.915765 0.926565 0.470549 Zn\n0.468252 0.749497 0.718755 Zn\n0.554785 0.084235 0.010801 Zn\n0.195215 0.706016 0.029451 Zn\n0.710003 0.864139 0.845864 Zn\n0.719258 0.500503 0.218755 Zn\n0.554785 0.543984 0.470549 Zn\n0.875000 0.125000 0.750000 Zn\n0.039997 0.385861 0.654136 Zn\n0.018274 0.864139 0.154136 Zn\n0.676565 0.706016 0.510801 Zn\n0.834235 0.323435 0.029451 Zn\n0.375000 0.125000 0.250000 Zn\n0.875000 0.625000 0.750000 Zn\n0.614139 0.268274 0.654136 Zn\n",
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"formula_full": "Pu6 Zn44",
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"energy": -149.28474666,
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{
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"created_at": "2022-09-04T14:46:22.928087Z",
"structure_string": "Dy8 Ag8 S16\n1.0\n7.636363 0.000000 0.000000\n0.000000 7.644711 0.000000\n0.000000 0.019911 12.714258\nDy Ag S\n8 8 16\ndirect\n0.504242 0.746493 0.003437 Dy\n0.004242 0.253507 0.996563 Dy\n0.256529 0.001813 0.753749 Dy\n0.756529 0.998187 0.246251 Dy\n0.748643 0.502031 0.747065 Dy\n0.248643 0.497969 0.252935 Dy\n0.002604 0.752674 0.503184 Dy\n0.502604 0.247326 0.496816 Dy\n0.251762 0.498685 0.790024 Ag\n0.751762 0.501315 0.209976 Ag\n0.752653 0.997611 0.696823 Ag\n0.252653 0.002389 0.303177 Ag\n0.002996 0.754239 0.031172 Ag\n0.502996 0.245761 0.968828 Ag\n0.501970 0.745155 0.528096 Ag\n0.001970 0.254845 0.471904 Ag\n0.776823 0.024088 0.463965 S\n0.276823 0.975912 0.536035 S\n0.232177 0.479863 0.471253 S\n0.732177 0.520137 0.528747 S\n0.522771 0.728105 0.221544 S\n0.022771 0.271895 0.778456 S\n0.479378 0.728199 0.786878 S\n0.979378 0.271801 0.213122 S\n0.982112 0.772238 0.720810 S\n0.482112 0.227762 0.279190 S\n0.525781 0.228038 0.713151 S\n0.025781 0.771962 0.286849 S\n0.272884 0.019251 0.971013 S\n0.772884 0.980749 0.028987 S\n0.729675 0.476308 0.963809 S\n0.229675 0.523692 0.036191 S\n",
"nsites": 32,
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"elements": [
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"volume": 742.2302609759088,
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"spacegroup": 4
},
{
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{
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{
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"created_at": "2022-09-04T14:46:22.930193Z",
"structure_string": "Mn8 Be6 Ge6 Se2 O24\n1.0\n8.615850 0.000000 0.000000\n0.000000 8.615850 0.000000\n0.000000 0.000000 8.615850\nMn Be Ge Se O\n8 6 6 2 24\ndirect\n0.673921 0.673921 0.673921 Mn\n0.826079 0.173921 0.826079 Mn\n0.173921 0.826079 0.826079 Mn\n0.826079 0.826079 0.173921 Mn\n0.673921 0.326079 0.326079 Mn\n0.326079 0.326079 0.673921 Mn\n0.173921 0.173921 0.173921 Mn\n0.326079 0.673921 0.326079 Mn\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.250000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.750000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.136060 0.852824 0.587599 O\n0.636060 0.087599 0.352824 O\n0.912401 0.647176 0.636060 O\n0.087599 0.647176 0.363940 O\n0.647176 0.636060 0.912401 O\n0.352824 0.363940 0.912401 O\n0.863940 0.852824 0.412401 O\n0.863940 0.147176 0.587599 O\n0.636060 0.912401 0.647176 O\n0.147176 0.587599 0.863940 O\n0.587599 0.136060 0.852824 O\n0.587599 0.863940 0.147176 O\n0.852824 0.412401 0.863940 O\n0.412401 0.863940 0.852824 O\n0.136060 0.147176 0.412401 O\n0.363940 0.912401 0.352824 O\n0.363940 0.087599 0.647176 O\n0.852824 0.587599 0.136060 O\n0.912401 0.352824 0.363940 O\n0.647176 0.363940 0.087599 O\n0.352824 0.636060 0.087599 O\n0.412401 0.136060 0.147176 O\n0.147176 0.412401 0.136060 O\n0.087599 0.352824 0.636060 O\n",
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"formula_full": "Mn8 Be6 Ge6 Se2 O24",
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{
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}