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{
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"results": [
{
"id": "mp-20560",
"created_at": "2022-09-04T14:39:09.568257Z",
"structure_string": "Ce2 S2\n1.0\n3.965924 0.000000 0.000000\n0.000000 3.965924 0.000000\n0.000000 0.000000 10.419658\nCe S\n2 2\ndirect\n0.500000 0.000000 0.379532 Ce\n0.000000 0.500000 0.620468 Ce\n0.000000 0.500000 0.346366 S\n0.500000 0.000000 0.653634 S\n",
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],
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"density": 3.4891695962585785,
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"formula_full": "Ce2 S2",
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},
{
"id": "mp-26837",
"created_at": "2022-09-04T14:39:10.281229Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n8.456977 0.000000 0.000000\n0.000000 6.900095 0.000000\n0.000000 2.672759 9.134776\nLi Mo P O\n4 4 8 28\ndirect\n0.898486 0.769210 0.565962 Li\n0.601514 0.769210 0.065962 Li\n0.398486 0.230790 0.934038 Li\n0.101514 0.230790 0.434038 Li\n0.223716 0.717677 0.993421 Mo\n0.276284 0.717677 0.493421 Mo\n0.723716 0.282323 0.506579 Mo\n0.776284 0.282323 0.006579 Mo\n0.536540 0.051551 0.286959 P\n0.963460 0.051551 0.786959 P\n0.413839 0.451419 0.295397 P\n0.913839 0.548581 0.204603 P\n0.463460 0.948449 0.713041 P\n0.036540 0.948449 0.213041 P\n0.586161 0.548581 0.704603 P\n0.086161 0.451419 0.795397 P\n0.588189 0.082055 0.125366 O\n0.948718 0.146562 0.159875 O\n0.673730 0.074018 0.386182 O\n0.400519 0.221612 0.284241 O\n0.411811 0.917945 0.874634 O\n0.051282 0.853438 0.840125 O\n0.326270 0.925982 0.613818 O\n0.599481 0.778388 0.715759 O\n0.088189 0.917945 0.374634 O\n0.448718 0.853438 0.340125 O\n0.173730 0.925982 0.113818 O\n0.900519 0.778388 0.215759 O\n0.087629 0.590425 0.637210 O\n0.232451 0.473004 0.886820 O\n0.928531 0.473658 0.865158 O\n0.428531 0.526342 0.634842 O\n0.732451 0.526996 0.613180 O\n0.587629 0.409575 0.862790 O\n0.412371 0.590425 0.137210 O\n0.267549 0.473004 0.386820 O\n0.571469 0.473658 0.365158 O\n0.071469 0.526342 0.134842 O\n0.767549 0.526996 0.113180 O\n0.912371 0.409575 0.362790 O\n0.099481 0.221612 0.784241 O\n0.826270 0.074018 0.886182 O\n0.551282 0.146562 0.659875 O\n0.911811 0.082055 0.625366 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
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"density": 3.4494131532117223,
"density_atomic": 0.08254381833417426,
"volume": 533.0502136679495,
"volume_molar": 7.295689588310154,
"formula_full": "Li4 Mo4 P8 O28",
"formula_reduced": "LiMoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.70315374,
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"updated_at": "2021-11-28T01:34:31.743000Z",
"spacegroup": 14
},
{
"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",
"nsites": 53,
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"elements": [
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"Mg",
"Al",
"V",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-H-Mg-Na-O-Si-V",
"density": 3.0137342125333424,
"density_atomic": 0.09771656227535347,
"volume": 542.385024256711,
"volume_molar": 6.16286596639609,
"formula_full": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31",
"formula_reduced": "NaMg2Al6VSi6B3H3O31",
"formula_anonymous": "ABC2D3E3F6G6H31",
"energy": -413.47202561,
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"energy_uncorrected": -390.47502561,
"band_gap": 5.109,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.197000Z",
"spacegroup": 8
},
{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
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"elements": [
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"density": 3.040618987932517,
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"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
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"energy": -1017.63772723,
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"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-859104",
"created_at": "2022-09-04T14:39:07.894944Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n7.208244 0.000000 0.000000\n0.000000 9.072108 0.000000\n0.000000 0.000000 11.773325\nLi Ni P O\n4 4 12 36\ndirect\n0.750000 0.958482 0.021957 Li\n0.750000 0.458482 0.478043 Li\n0.250000 0.541518 0.521957 Li\n0.250000 0.041518 0.978043 Li\n0.750000 0.520177 0.708787 Ni\n0.750000 0.020177 0.791213 Ni\n0.250000 0.979823 0.208787 Ni\n0.250000 0.479823 0.291213 Ni\n0.957835 0.752099 0.347962 P\n0.957835 0.252099 0.152038 P\n0.750000 0.306893 0.953228 P\n0.750000 0.806893 0.546772 P\n0.542165 0.252099 0.152038 P\n0.542165 0.752099 0.347962 P\n0.457835 0.247901 0.652038 P\n0.457835 0.747901 0.847962 P\n0.250000 0.193107 0.453228 P\n0.250000 0.693107 0.046772 P\n0.042165 0.247901 0.652038 P\n0.042165 0.747901 0.847962 P\n0.970435 0.647755 0.758106 O\n0.970435 0.147755 0.741894 O\n0.938739 0.886120 0.882244 O\n0.938739 0.386120 0.617756 O\n0.922183 0.346292 0.036821 O\n0.922183 0.846292 0.463179 O\n0.750000 0.698486 0.312240 O\n0.750000 0.408153 0.855965 O\n0.750000 0.908153 0.644035 O\n0.750000 0.140873 0.938247 O\n0.750000 0.198486 0.187760 O\n0.750000 0.640873 0.561753 O\n0.577817 0.346292 0.036821 O\n0.577817 0.846292 0.463179 O\n0.561261 0.886120 0.882244 O\n0.561261 0.386120 0.617756 O\n0.529565 0.647755 0.758106 O\n0.529565 0.147755 0.741894 O\n0.470435 0.852245 0.258106 O\n0.470435 0.352245 0.241894 O\n0.438739 0.113880 0.117756 O\n0.438739 0.613880 0.382244 O\n0.422183 0.153708 0.536821 O\n0.422183 0.653708 0.963179 O\n0.250000 0.859127 0.061753 O\n0.250000 0.591847 0.144035 O\n0.250000 0.359127 0.438247 O\n0.250000 0.091847 0.355965 O\n0.250000 0.301514 0.687760 O\n0.250000 0.801514 0.812240 O\n0.077817 0.153708 0.536821 O\n0.077817 0.653708 0.963179 O\n0.061261 0.613880 0.382244 O\n0.061261 0.113880 0.117756 O\n0.029565 0.352245 0.241894 O\n0.029565 0.852245 0.258106 O\n",
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"elements": [
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"density": 2.610176245626966,
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"volume": 769.9044389905971,
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"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
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"energy": -410.82897186,
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"spacegroup": 62
},
{
"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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