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{
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{
"id": "mp-1216323",
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{
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{
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{
"id": "mp-1221055",
"created_at": "2022-09-04T14:39:09.595008Z",
"structure_string": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31\n1.0\n8.056804 5.246609 0.000000\n-8.056804 5.246609 0.000000\n0.000000 3.333558 6.415584\nNa Mg Al V Si B H O\n1 2 6 1 6 3 3 31\ndirect\n0.995467 0.995467 0.779790 Na\n0.998597 0.815952 0.426230 Mg\n0.815952 0.998597 0.426230 Mg\n0.560115 0.332173 0.093321 Al\n0.775415 0.443288 0.651999 Al\n0.668595 0.224824 0.427305 Al\n0.443288 0.775415 0.651999 Al\n0.332173 0.560115 0.093321 Al\n0.224824 0.668595 0.427305 Al\n0.178458 0.178458 0.243546 V\n0.382387 0.192897 0.807959 Si\n0.810803 0.617161 0.193042 Si\n0.806451 0.188795 0.004358 Si\n0.617161 0.810803 0.193042 Si\n0.192897 0.382387 0.807959 Si\n0.188795 0.806451 0.004358 Si\n0.333094 0.000951 0.440278 B\n0.668702 0.668702 0.772614 B\n0.000951 0.333094 0.440278 B\n0.383655 0.383655 0.367965 H\n0.999780 0.615290 0.753314 H\n0.615290 0.999780 0.753314 H\n0.571279 0.283802 0.635557 O\n0.713291 0.428859 0.206595 O\n0.715033 0.286004 0.920064 O\n0.428859 0.713291 0.206595 O\n0.283802 0.571279 0.635557 O\n0.286004 0.715033 0.920064 O\n0.484077 0.149239 0.350410 O\n0.665012 0.516140 0.835384 O\n0.851606 0.333608 0.501855 O\n0.516140 0.665012 0.835384 O\n0.149239 0.484077 0.350410 O\n0.333608 0.851606 0.501855 O\n0.187945 0.001580 0.462109 O\n0.812716 0.812716 0.649989 O\n0.001580 0.187945 0.462109 O\n0.281724 0.281724 0.721679 O\n0.000074 0.719604 0.004651 O\n0.719604 0.000074 0.004651 O\n0.280128 0.999736 0.836195 O\n0.719963 0.719963 0.117612 O\n0.999736 0.280128 0.836195 O\n0.009611 0.009611 0.215160 O\n0.386509 0.204983 0.026902 O\n0.818447 0.612470 0.414475 O\n0.794923 0.181934 0.233044 O\n0.612470 0.818447 0.414475 O\n0.204983 0.386509 0.026902 O\n0.181934 0.794923 0.233044 O\n0.395352 0.395352 0.225635 O\n0.000021 0.601550 0.623909 O\n0.601550 0.000021 0.623909 O\n",
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"elements": [
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"chemical_system": "Al-B-H-Mg-Na-O-Si-V",
"density": 3.0137342125333424,
"density_atomic": 0.09771656227535347,
"volume": 542.385024256711,
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"formula_full": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31",
"formula_reduced": "NaMg2Al6VSi6B3H3O31",
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"energy": -413.47202561,
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{
"id": "mp-1187540",
"created_at": "2022-09-04T14:39:09.600931Z",
"structure_string": "Tl2 Rh6\n1.0\n2.855986 -4.946712 0.000000\n2.855986 4.946712 0.000000\n0.000000 0.000000 4.571290\nTl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.160467 0.320935 0.250000 Rh\n0.679065 0.839533 0.250000 Rh\n0.160467 0.839533 0.250000 Rh\n0.839533 0.679065 0.750000 Rh\n0.320935 0.160467 0.750000 Rh\n0.839533 0.160467 0.750000 Rh\n",
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"volume": 129.16399516257502,
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"formula_full": "Tl2 Rh6",
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"formula_anonymous": "AB3",
"energy": -47.74553665,
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"spacegroup": 194
},
{
"id": "mp-1186909",
"created_at": "2022-09-04T14:40:13.481992Z",
"structure_string": "Ru3 F1\n1.0\n0.000000 2.981325 2.981325\n2.981325 0.000000 2.981325\n2.981325 2.981325 0.000000\nRu F\n3 1\ndirect\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Ru3 F1",
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{
"id": "mp-780994",
"created_at": "2022-09-04T14:39:09.496151Z",
"structure_string": "Li4 Mn4 Si8 O22\n1.0\n9.767173 0.000000 0.000000\n-1.047988 7.627840 0.000000\n-1.450580 -2.786071 6.341006\nLi Mn Si O\n4 4 8 22\ndirect\n0.906089 0.440996 0.590705 Li\n0.384920 0.445940 0.610247 Li\n0.615080 0.554060 0.389753 Li\n0.093911 0.559004 0.409295 Li\n0.667978 0.240688 0.787280 Mn\n0.109260 0.213679 0.658628 Mn\n0.890740 0.786321 0.341372 Mn\n0.332022 0.759312 0.212720 Mn\n0.248309 0.052636 0.370665 Si\n0.954076 0.239270 0.230804 Si\n0.523557 0.237066 0.220004 Si\n0.783410 0.599149 0.970772 Si\n0.216590 0.400851 0.029228 Si\n0.476443 0.762934 0.779996 Si\n0.045924 0.760730 0.769196 Si\n0.751691 0.947364 0.629335 Si\n0.811142 0.120568 0.648231 O\n0.401295 0.086321 0.255077 O\n0.343045 0.148717 0.591509 O\n0.021454 0.088547 0.253246 O\n0.693778 0.194852 0.132639 O\n0.357443 0.281785 0.035318 O\n0.654561 0.450353 0.812641 O\n0.619647 0.362620 0.408371 O\n0.124271 0.411010 0.808775 O\n0.008296 0.309200 0.064993 O\n0.065686 0.349868 0.437914 O\n0.934314 0.650132 0.562086 O\n0.991704 0.690800 0.935007 O\n0.875729 0.588990 0.191225 O\n0.380353 0.637380 0.591629 O\n0.345439 0.549647 0.187359 O\n0.642557 0.718215 0.964682 O\n0.306222 0.805148 0.867361 O\n0.978546 0.911453 0.746754 O\n0.656956 0.851283 0.408491 O\n0.598705 0.913679 0.744923 O\n0.188858 0.879432 0.351769 O\n",
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"volume": 472.4203740101625,
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"formula_full": "Li4 Mn4 Si8 O22",
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"energy": -235.37505508,
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{
"id": "mp-754820",
"created_at": "2022-09-04T14:39:07.827540Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n-0.002101 0.003180 6.383578\n8.591695 0.031373 -0.002712\n0.832084 9.784815 0.004672\nLi Co P C O\n12 4 4 4 28\ndirect\n0.264028 0.109198 0.388696 Li\n0.266285 0.107106 0.888751 Li\n0.768089 0.891582 0.110164 Li\n0.765001 0.891865 0.612513 Li\n0.478908 0.283254 0.121368 Li\n0.478975 0.283608 0.621397 Li\n0.989599 0.716236 0.377231 Li\n0.980354 0.716188 0.878469 Li\n0.741422 0.358156 0.390621 Li\n0.741547 0.356725 0.889702 Li\n0.242221 0.643739 0.112333 Li\n0.241451 0.642736 0.608237 Li\n0.995682 0.267614 0.627673 Co\n0.495143 0.733097 0.872129 Co\n0.996308 0.267618 0.127850 Co\n0.503360 0.740035 0.370474 Co\n0.249700 0.408687 0.362043 P\n0.247604 0.408560 0.861974 P\n0.746771 0.590883 0.138136 P\n0.745712 0.591585 0.637451 P\n0.762309 0.041518 0.351918 C\n0.763092 0.040939 0.851964 C\n0.258621 0.957208 0.149373 C\n0.263531 0.959692 0.647877 C\n0.760647 0.064753 0.478088 O\n0.759983 0.065892 0.978096 O\n0.259346 0.933618 0.022877 O\n0.262485 0.935629 0.521491 O\n0.243699 0.100793 0.187687 O\n0.244808 0.102871 0.686420 O\n0.741266 0.897775 0.313061 O\n0.744982 0.897368 0.814144 O\n0.780476 0.155792 0.257009 O\n0.779669 0.155764 0.756755 O\n0.268152 0.840866 0.244040 O\n0.278538 0.844323 0.742733 O\n0.055577 0.317261 0.424867 O\n0.054941 0.316056 0.924920 O\n0.555010 0.684913 0.075839 O\n0.553253 0.684540 0.575806 O\n0.440518 0.309185 0.412000 O\n0.439863 0.310983 0.912262 O\n0.939758 0.687796 0.087940 O\n0.938571 0.688618 0.586131 O\n0.746691 0.421083 0.095727 O\n0.746325 0.421250 0.596116 O\n0.253299 0.578107 0.403970 O\n0.247977 0.578505 0.903955 O\n0.231059 0.414539 0.202321 O\n0.229661 0.415133 0.702382 O\n0.728205 0.583517 0.297745 O\n0.729522 0.585241 0.797273 O\n",
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"formula_full": "Li12 Co4 P4 C4 O28",
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{
"id": "mp-1043870",
"created_at": "2022-09-04T14:39:10.731459Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.463001 0.000175 -0.000121\n0.000170 5.315619 0.014047\n-0.000171 0.021713 7.604697\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.034928 0.992544 0.249150 La\n0.465101 0.492640 0.749144 La\n0.558252 0.528482 0.247873 Mg\n0.941703 0.028550 0.747841 Mg\n0.502570 0.000402 0.001945 Fe\n0.997442 0.500341 0.501953 Fe\n0.497027 0.001343 0.497575 Ni\n0.002975 0.501375 0.997576 Ni\n0.020863 0.630711 0.742286 O\n0.206642 0.184037 0.941162 O\n0.193245 0.200551 0.556955 O\n0.306716 0.700475 0.056940 O\n0.293337 0.683953 0.441162 O\n0.479142 0.130668 0.242319 O\n0.549101 0.926570 0.755896 O\n0.739243 0.272715 0.558231 O\n0.732469 0.262802 0.948885 O\n0.767654 0.762772 0.448915 O\n0.760721 0.772621 0.058257 O\n0.950870 0.426450 0.255931 O\n",
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{
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{
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{
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"structure_string": "Li16 Fe8 S16\n1.0\n6.135989 0.000000 0.000000\n0.000000 8.868692 0.000000\n0.000000 8.235468 13.320368\nLi Fe S\n16 8 16\ndirect\n0.982832 0.648017 0.753330 Li\n0.441954 0.616361 0.837966 Li\n0.876190 0.853559 0.452096 Li\n0.969159 0.081300 0.187735 Li\n0.469159 0.918700 0.312265 Li\n0.376190 0.146441 0.047904 Li\n0.941954 0.383639 0.662034 Li\n0.482832 0.351983 0.746670 Li\n0.517168 0.648017 0.253330 Li\n0.058046 0.616361 0.337966 Li\n0.623810 0.853559 0.952096 Li\n0.530841 0.081300 0.687735 Li\n0.030841 0.918700 0.812265 Li\n0.123810 0.146441 0.547904 Li\n0.558046 0.383639 0.162034 Li\n0.017168 0.351983 0.246670 Li\n0.491494 0.871637 0.589895 Fe\n0.985383 0.371898 0.974873 Fe\n0.485383 0.628102 0.525127 Fe\n0.991494 0.128363 0.910105 Fe\n0.008506 0.871637 0.089895 Fe\n0.514617 0.371898 0.474873 Fe\n0.014617 0.628102 0.025127 Fe\n0.508506 0.128363 0.410105 Fe\n0.205336 0.359382 0.100195 S\n0.740353 0.127383 0.296023 S\n0.270151 0.882399 0.460134 S\n0.717387 0.626878 0.643681 S\n0.217387 0.373122 0.856319 S\n0.770151 0.117601 0.039866 S\n0.294664 0.359382 0.600195 S\n0.240353 0.872617 0.203977 S\n0.759647 0.127383 0.796023 S\n0.705336 0.640618 0.399805 S\n0.229849 0.882399 0.960134 S\n0.782613 0.626878 0.143681 S\n0.282613 0.373122 0.356319 S\n0.729849 0.117601 0.539866 S\n0.259647 0.872617 0.703977 S\n0.794664 0.640618 0.899805 S\n",
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}