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{
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"structure_string": "Na6 Cd2 P2 C2 O14\n1.0\n7.004164 0.000000 0.000000\n0.000000 5.255168 0.000000\n0.000000 0.026242 9.175956\nNa Cd P C O\n6 2 2 2 14\ndirect\n0.250000 0.759608 0.916639 Na\n0.002845 0.246399 0.741093 Na\n0.497155 0.246399 0.741093 Na\n0.502845 0.753601 0.258907 Na\n0.997155 0.753601 0.258907 Na\n0.750000 0.240392 0.083361 Na\n0.750000 0.769887 0.635574 Cd\n0.250000 0.230113 0.364426 Cd\n0.250000 0.702438 0.592600 P\n0.750000 0.297562 0.407400 P\n0.750000 0.735847 0.943406 C\n0.250000 0.264153 0.056594 C\n0.250000 0.287094 0.915680 O\n0.750000 0.960173 0.882754 O\n0.750000 0.532014 0.861692 O\n0.073250 0.792191 0.681900 O\n0.426750 0.792191 0.681900 O\n0.250000 0.404433 0.585706 O\n0.750000 0.196102 0.566915 O\n0.250000 0.803898 0.433085 O\n0.750000 0.595567 0.414294 O\n0.573250 0.207809 0.318100 O\n0.926750 0.207809 0.318100 O\n0.250000 0.467986 0.138308 O\n0.250000 0.039827 0.117246 O\n0.750000 0.712906 0.084320 O\n",
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"formula_full": "Na6 Cd2 P2 C2 O14",
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{
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"created_at": "2022-09-04T14:43:21.494258Z",
"structure_string": "Ba6 Mn4 Si12 Cl3 O34\n1.0\n6.996212 0.000000 0.000000\n0.000000 9.791611 0.000000\n0.000000 0.032396 13.369790\nBa Mn Si Cl O\n6 4 12 3 34\ndirect\n0.500000 0.505906 0.755490 Ba\n0.500000 0.475270 0.239299 Ba\n0.000000 0.646305 0.473622 Ba\n0.000000 0.351813 0.974131 Ba\n0.500000 0.984877 0.426948 Ba\n0.500000 0.036519 0.920578 Ba\n0.000000 0.372110 0.292655 Mn\n0.000000 0.629293 0.790759 Mn\n0.000000 0.018167 0.514872 Mn\n0.000000 0.981494 0.013251 Mn\n0.268271 0.841121 0.672251 Si\n0.731729 0.841121 0.672251 Si\n0.731718 0.156898 0.171376 Si\n0.268282 0.156898 0.171376 Si\n0.732959 0.302496 0.486987 Si\n0.267041 0.302496 0.486987 Si\n0.267303 0.699473 0.985739 Si\n0.732697 0.699473 0.985739 Si\n0.000000 0.328830 0.664036 Si\n0.000000 0.671638 0.163763 Si\n0.000000 0.047885 0.772745 Si\n0.000000 0.951401 0.273651 Si\n0.500000 0.676478 0.415450 Cl\n0.500000 0.203380 0.733824 Cl\n0.500000 0.355780 0.977820 Cl\n0.813096 0.370596 0.592932 O\n0.186904 0.370596 0.592932 O\n0.190180 0.633557 0.094284 O\n0.809820 0.633557 0.094284 O\n0.187849 0.947521 0.757973 O\n0.812151 0.947521 0.757973 O\n0.808476 0.047444 0.257171 O\n0.191524 0.047444 0.257171 O\n0.198994 0.683894 0.692792 O\n0.801006 0.683894 0.692792 O\n0.800105 0.313256 0.192731 O\n0.199895 0.313256 0.192731 O\n0.796506 0.144853 0.474300 O\n0.203494 0.144853 0.474300 O\n0.204577 0.857915 0.974356 O\n0.795423 0.857915 0.974356 O\n0.000000 0.414690 0.765609 O\n0.000000 0.586848 0.265347 O\n0.000000 0.160827 0.680030 O\n0.000000 0.839246 0.180868 O\n0.000000 0.886240 0.382210 O\n0.000000 0.113575 0.881711 O\n0.207870 0.889888 0.560752 O\n0.792130 0.889888 0.560752 O\n0.794619 0.107772 0.060615 O\n0.205381 0.107772 0.060615 O\n0.500000 0.302386 0.491643 O\n0.500000 0.698234 0.993904 O\n0.500000 0.841575 0.688627 O\n0.500000 0.151693 0.190874 O\n0.794235 0.402358 0.394341 O\n0.205765 0.402358 0.394341 O\n0.202201 0.600925 0.894123 O\n0.797799 0.600925 0.894123 O\n",
"nsites": 59,
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"elements": [
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"density": 3.6824271838115425,
"density_atomic": 0.06441845628334507,
"volume": 915.8865859884635,
"volume_molar": 9.348471086471815,
"formula_full": "Ba6 Mn4 Si12 Cl3 O34",
"formula_reduced": "Ba6Mn4Si12Cl3O34",
"formula_anonymous": "A3B4C6D12E34",
"energy": -469.25097321,
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"updated_at": "2021-11-28T01:36:15.495000Z",
"spacegroup": 6
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{
"id": "mp-1176939",
"created_at": "2022-09-04T14:43:17.468490Z",
"structure_string": "Li6 V3 Fe1 P6 O24\n1.0\n8.628154 -0.258359 -0.168403\n4.355182 7.453703 -0.192750\n4.363726 2.395231 7.074584\nLi V Fe P O\n6 3 1 6 24\ndirect\n0.025341 0.006144 0.996950 Li\n0.750236 0.152964 0.347772 Li\n0.474132 0.502345 0.490579 Li\n0.243157 0.846981 0.657280 Li\n0.660253 0.240117 0.846299 Li\n0.844628 0.662155 0.241415 Li\n0.144126 0.145127 0.137985 V\n0.356183 0.362345 0.355181 V\n0.644511 0.646065 0.645949 V\n0.851799 0.850245 0.852430 Fe\n0.047139 0.750975 0.450677 P\n0.452805 0.051009 0.747982 P\n0.750029 0.453063 0.047035 P\n0.248868 0.544786 0.957811 P\n0.545462 0.961353 0.249022 P\n0.956102 0.247824 0.540730 P\n0.125994 0.288801 0.502383 O\n0.299172 0.513098 0.119181 O\n0.045820 0.921266 0.269970 O\n0.528141 0.120712 0.297819 O\n0.237940 0.593994 0.429468 O\n0.013955 0.805601 0.613871 O\n0.262587 0.070415 0.905737 O\n0.454706 0.232488 0.579060 O\n0.594220 0.432766 0.240828 O\n0.199822 0.382900 0.987598 O\n0.086812 0.736960 0.934423 O\n0.375049 0.000171 0.208743 O\n0.612531 0.013179 0.809780 O\n0.905288 0.259406 0.070985 O\n0.809296 0.612149 0.014095 O\n0.408504 0.572179 0.764387 O\n0.571444 0.768387 0.406404 O\n0.733958 0.936993 0.083733 O\n0.972559 0.202233 0.380056 O\n0.765506 0.410061 0.570665 O\n0.488037 0.889445 0.689646 O\n0.933559 0.086319 0.731076 O\n0.692536 0.485250 0.889193 O\n0.887792 0.690733 0.486797 O\n",
"nsites": 40,
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"elements": [
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"density": 2.8923239511969525,
"density_atomic": 0.0849508814531057,
"volume": 470.8603291194885,
"volume_molar": 7.088967950643716,
"formula_full": "Li6 V3 Fe1 P6 O24",
"formula_reduced": "Li6V3Fe(PO4)6",
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"energy": -303.54141088,
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"updated_at": "2021-11-28T01:36:02.543000Z",
"spacegroup": 1
},
{
"id": "mp-722278",
"created_at": "2022-09-04T14:43:18.345388Z",
"structure_string": "Ba1 Si1 P4 H2 O14\n1.0\n4.671517 0.000000 0.000000\n1.693750 6.478032 0.000000\n0.709864 2.235526 8.875374\nBa Si P H O\n1 1 4 2 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Si\n0.413865 0.167323 0.665779 P\n0.586135 0.832677 0.334221 P\n0.095656 0.561925 0.738394 P\n0.904344 0.438075 0.261606 P\n0.545636 0.541992 0.830358 H\n0.454364 0.458008 0.169642 H\n0.510237 0.087915 0.827944 O\n0.489763 0.912085 0.172056 O\n0.151644 0.074523 0.646540 O\n0.848356 0.925477 0.353460 O\n0.353166 0.852303 0.459124 O\n0.646834 0.147697 0.540876 O\n0.287168 0.424091 0.629051 O\n0.712832 0.575909 0.370949 O\n0.068510 0.227900 0.364183 O\n0.931490 0.772100 0.635817 O\n0.118485 0.555264 0.166893 O\n0.881515 0.444736 0.833107 O\n0.320047 0.607292 0.836800 O\n0.679953 0.392708 0.163200 O\n",
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"elements": [
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],
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"density": 3.1859152579835324,
"density_atomic": 0.08190963588045297,
"volume": 268.58866803057185,
"volume_molar": 7.352176206459163,
"formula_full": "Ba1 Si1 P4 H2 O14",
"formula_reduced": "BaSiP4(HO7)2",
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"energy": -163.9300797,
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"spacegroup": 2
},
{
"id": "mp-1236241",
"created_at": "2022-09-04T14:43:16.170491Z",
"structure_string": "Rb3 Li1 Er1 V2 O8\n1.0\n-3.008635 -5.280570 -0.146239\n-3.068792 5.315302 0.000000\n-0.187323 -0.108151 -8.404674\nRb Li Er V O\n3 1 1 2 8\ndirect\n0.649578 0.324789 0.252899 Rb\n0.350422 0.675211 0.747101 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Er\n0.636774 0.318387 0.731593 V\n0.363226 0.681613 0.268407 V\n0.672072 0.336036 0.932500 O\n0.327928 0.663964 0.067500 O\n0.812417 0.631446 0.635450 O\n0.187583 0.368554 0.364550 O\n0.812417 0.180973 0.635450 O\n0.187583 0.819027 0.364550 O\n0.311830 0.155916 0.681235 O\n0.688170 0.844084 0.318765 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.05590967260846,
"density_atomic": 0.05547147483003579,
"volume": 270.4092517092775,
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"formula_full": "Rb3 Li1 Er1 V2 O8",
"formula_reduced": "Rb3LiErV2O8",
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"energy": -105.47615313,
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},
{
"id": "mp-1076546",
"created_at": "2022-09-04T14:43:16.739734Z",
"structure_string": "K4 Na4 Mo7 W1 O24\n1.0\n7.986677 0.000000 0.000000\n0.000000 7.986677 0.000000\n0.000000 0.000000 8.012112\nK Na Mo W O\n4 4 7 1 24\ndirect\n0.248907 0.248907 0.250704 K\n0.248907 0.751093 0.250704 K\n0.751093 0.248907 0.250704 K\n0.751093 0.751093 0.250704 K\n0.247969 0.247969 0.749513 Na\n0.247969 0.752031 0.749513 Na\n0.752031 0.247969 0.749513 Na\n0.752031 0.752031 0.749513 Na\n0.000000 0.000000 0.501413 Mo\n0.000000 0.500000 0.997229 Mo\n0.000000 0.500000 0.502556 Mo\n0.500000 0.000000 0.997229 Mo\n0.500000 0.000000 0.502556 Mo\n0.500000 0.500000 0.997952 Mo\n0.500000 0.500000 0.502093 Mo\n0.000000 0.000000 0.996868 W\n0.244194 0.000000 0.994717 O\n0.254228 0.000000 0.504958 O\n0.238493 0.500000 0.995145 O\n0.243435 0.500000 0.504865 O\n0.755806 0.000000 0.994717 O\n0.745772 0.000000 0.504958 O\n0.761507 0.500000 0.995145 O\n0.756565 0.500000 0.504865 O\n0.000000 0.244194 0.994717 O\n0.000000 0.254228 0.504958 O\n0.000000 0.755806 0.994717 O\n0.000000 0.745772 0.504958 O\n0.500000 0.238493 0.995145 O\n0.500000 0.243435 0.504865 O\n0.500000 0.761507 0.995145 O\n0.500000 0.756565 0.504865 O\n0.000000 0.000000 0.237864 O\n0.000000 0.000000 0.758002 O\n0.000000 0.500000 0.258727 O\n0.000000 0.500000 0.743522 O\n0.500000 0.000000 0.258727 O\n0.500000 0.000000 0.743522 O\n0.500000 0.500000 0.262760 O\n0.500000 0.500000 0.739376 O\n",
"nsites": 40,
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"elements": [
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"density": 4.833949426523902,
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"volume": 511.0686642777243,
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"formula_full": "K4 Na4 Mo7 W1 O24",
"formula_reduced": "K4Na4Mo7WO24",
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"energy": -300.78365462,
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"spacegroup": 99
},
{
"id": "mp-768688",
"created_at": "2022-09-04T14:43:17.093759Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240427 0.000000 0.000000\n0.000000 5.115696 0.000000\n0.000000 1.211182 16.665236\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.471219 0.241815 0.131802 Li\n0.971219 0.758185 0.368198 Li\n0.028781 0.241815 0.631802 Li\n0.528781 0.758185 0.868198 Li\n0.760427 0.794563 0.164874 Mn\n0.260427 0.205437 0.335126 Mn\n0.739573 0.794563 0.664874 Mn\n0.239573 0.205437 0.835126 Mn\n0.254260 0.723041 0.212870 P\n0.754260 0.276959 0.287130 P\n0.245740 0.723041 0.712870 P\n0.745740 0.276959 0.787130 P\n0.734034 0.710390 0.025743 C\n0.234034 0.289610 0.474257 C\n0.765966 0.710390 0.525743 C\n0.265966 0.289610 0.974257 C\n0.749722 0.945470 0.052966 O\n0.279519 0.337204 0.045181 O\n0.735231 0.528325 0.087074 O\n0.062896 0.792286 0.157003 O\n0.448037 0.825271 0.161874 O\n0.738723 0.142846 0.207594 O\n0.274652 0.421461 0.232617 O\n0.774652 0.578539 0.267383 O\n0.238723 0.857154 0.292406 O\n0.948037 0.174729 0.338126 O\n0.562896 0.207714 0.342997 O\n0.235231 0.471675 0.412926 O\n0.779519 0.662796 0.454819 O\n0.249722 0.054530 0.447034 O\n0.750278 0.945470 0.552966 O\n0.220481 0.337204 0.545181 O\n0.764769 0.528325 0.587074 O\n0.051963 0.825271 0.661874 O\n0.437104 0.792286 0.657003 O\n0.761277 0.142846 0.707594 O\n0.225348 0.421461 0.732617 O\n0.725348 0.578539 0.767383 O\n0.261277 0.857154 0.792406 O\n0.937104 0.207714 0.842997 O\n0.551963 0.174729 0.838126 O\n0.264769 0.471675 0.912926 O\n0.720481 0.662796 0.954819 O\n0.250278 0.054530 0.947034 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
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}