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{
"id": "mp-1223240",
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"structure_string": "La10 Al2 Si4 O26\n1.0\n7.251689 0.000000 0.000000\n0.000000 9.812724 0.000000\n0.000000 4.879328 8.516966\nLa Al Si O\n10 2 4 26\ndirect\n0.000000 0.769574 0.986666 La\n0.000000 0.234012 0.763497 La\n0.000000 0.994714 0.242501 La\n0.500000 0.238370 0.002648 La\n0.500000 0.757606 0.231472 La\n0.500000 0.003209 0.762695 La\n0.250158 0.665904 0.673466 La\n0.750133 0.330577 0.337336 La\n0.749842 0.665904 0.673466 La\n0.249867 0.330577 0.337336 La\n0.000000 0.028505 0.596351 Al\n0.500000 0.624504 0.973916 Al\n0.000000 0.371295 0.030775 Si\n0.000000 0.599281 0.371743 Si\n0.500000 0.968686 0.401346 Si\n0.500000 0.403407 0.627387 Si\n0.000000 0.824691 0.673845 O\n0.000000 0.487358 0.840390 O\n0.000000 0.669766 0.491388 O\n0.500000 0.158961 0.330068 O\n0.500000 0.499070 0.177877 O\n0.500000 0.330365 0.510017 O\n0.191052 0.094263 0.660319 O\n0.182910 0.256004 0.085065 O\n0.182899 0.658651 0.256107 O\n0.682515 0.913279 0.340672 O\n0.692618 0.752444 0.909135 O\n0.681633 0.343184 0.743881 O\n0.000000 0.137022 0.388808 O\n0.000000 0.468961 0.127255 O\n0.000000 0.405347 0.466576 O\n0.500000 0.871698 0.594849 O\n0.500000 0.527206 0.863246 O\n0.500000 0.597298 0.529167 O\n0.000000 0.000962 0.003173 O\n0.500000 0.000212 0.004963 O\n0.808948 0.094263 0.660319 O\n0.817090 0.256004 0.085065 O\n0.817101 0.658651 0.256107 O\n0.317485 0.913279 0.340672 O\n0.307382 0.752444 0.909135 O\n0.318367 0.343184 0.743881 O\n",
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"formula_full": "La10 Al2 Si4 O26",
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{
"id": "mp-757146",
"created_at": "2022-09-04T14:43:42.334663Z",
"structure_string": "Li12 Mn2 Fe2 P4 C4 O28\n1.0\n0.503792 5.019288 6.501433\n-0.503122 -5.019572 6.501664\n8.099138 -4.841974 0.000498\nLi Mn Fe P C O\n12 2 2 4 4 28\ndirect\n0.578571 0.671374 0.103486 Li\n0.078699 0.171479 0.103482 Li\n0.919693 0.830280 0.894610 Li\n0.419721 0.330363 0.894557 Li\n0.280729 0.735578 0.271341 Li\n0.780880 0.235622 0.271389 Li\n0.514406 0.969103 0.271490 Li\n0.014473 0.469214 0.271434 Li\n0.988408 0.532548 0.728579 Li\n0.488448 0.032528 0.728528 Li\n0.217235 0.761530 0.728365 Li\n0.717382 0.261480 0.728398 Li\n0.565332 0.684559 0.662298 Mn\n0.065365 0.184687 0.662318 Mn\n0.435137 0.314893 0.332231 Fe\n0.935022 0.814976 0.332066 Fe\n0.697150 0.552802 0.408263 P\n0.197163 0.052826 0.408244 P\n0.801089 0.948872 0.590455 P\n0.301011 0.448939 0.590446 P\n0.726631 0.023459 0.039079 C\n0.226586 0.523446 0.039070 C\n0.775574 0.474486 0.963563 C\n0.275563 0.974502 0.963540 C\n0.862323 0.887671 0.062409 O\n0.362307 0.387691 0.062421 O\n0.381149 0.868894 0.104086 O\n0.881250 0.368970 0.104103 O\n0.699001 0.051157 0.163034 O\n0.199011 0.551074 0.163069 O\n0.671925 0.078055 0.427470 O\n0.171848 0.578131 0.427488 O\n0.549323 0.700597 0.424433 O\n0.049382 0.200672 0.424408 O\n0.947836 0.802121 0.571261 O\n0.447713 0.302196 0.571197 O\n0.824169 0.425721 0.572816 O\n0.324169 0.925726 0.572792 O\n0.805301 0.444832 0.841064 O\n0.305291 0.944862 0.841042 O\n0.120242 0.629767 0.899259 O\n0.620368 0.129749 0.899253 O\n0.639776 0.610084 0.939569 O\n0.139820 0.110156 0.939552 O\n0.608042 0.454839 0.306444 O\n0.107988 0.954930 0.306397 O\n0.795117 0.641976 0.306479 O\n0.295202 0.141934 0.306481 O\n0.890437 0.044706 0.694060 O\n0.390375 0.544763 0.694051 O\n0.705226 0.859554 0.694079 O\n0.205139 0.359626 0.694049 O\n",
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"elements": [
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"Mn",
"Fe",
"P",
"C",
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],
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"density_atomic": 0.09280516932140091,
"volume": 560.3136159357103,
"volume_molar": 6.489014355595052,
"formula_full": "Li12 Mn2 Fe2 P4 C4 O28",
"formula_reduced": "Li6MnFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -379.04864974,
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"updated_at": "2021-11-28T01:36:14.715000Z",
"spacegroup": 6
},
{
"id": "mp-1228618",
"created_at": "2022-09-04T14:43:43.530062Z",
"structure_string": "Ba3 Mn4 Pt1 O12\n1.0\n5.974362 0.000000 0.000000\n0.000000 5.153796 0.000000\n0.000000 0.062492 10.291028\nBa Mn Pt O\n3 4 1 12\ndirect\n0.000000 0.232843 0.170239 Ba\n0.500000 0.193532 0.662920 Ba\n0.500000 0.739915 0.334005 Ba\n0.500000 0.630018 0.002881 Mn\n0.000000 0.602539 0.496036 Mn\n0.500000 0.109809 0.007830 Mn\n0.000000 0.093589 0.492335 Mn\n0.000000 0.387534 0.835232 Pt\n0.292495 0.871928 0.084829 O\n0.781850 0.851963 0.557411 O\n0.000000 0.848924 0.348259 O\n0.500000 0.877681 0.866830 O\n0.707505 0.871928 0.084829 O\n0.218150 0.851963 0.557411 O\n0.214009 0.351126 0.430381 O\n0.710297 0.372442 0.925640 O\n0.500000 0.371479 0.142141 O\n0.000000 0.350415 0.644761 O\n0.785991 0.351126 0.430381 O\n0.289703 0.372442 0.925640 O\n",
"nsites": 20,
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"elements": [
"Ba",
"Mn",
"Pt",
"O"
],
"chemical_system": "Ba-Mn-O-Pt",
"density": 5.339059614851867,
"density_atomic": 0.06311789081174994,
"volume": 316.86736902616565,
"volume_molar": 9.541099492632169,
"formula_full": "Ba3 Mn4 Pt1 O12",
"formula_reduced": "Ba3Mn4PtO12",
"formula_anonymous": "AB3C4D12",
"energy": -148.64301283,
"energy_per_atom": -7.4321506415,
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"band_gap": 0.0682,
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"updated_at": "2021-11-28T01:36:12.478000Z",
"spacegroup": 6
},
{
"id": "mp-778990",
"created_at": "2022-09-04T14:43:44.887524Z",
"structure_string": "Fe10 O14 F6\n1.0\n15.209294 0.000000 0.000000\n0.000000 4.681239 0.000000\n0.000000 0.136190 4.684692\nFe O F\n10 14 6\ndirect\n0.206869 0.019505 0.037828 Fe\n0.400925 0.973876 0.978665 Fe\n0.599075 0.973876 0.978665 Fe\n0.793131 0.019505 0.037828 Fe\n0.000000 0.978694 0.010306 Fe\n0.299471 0.495101 0.505717 Fe\n0.700529 0.495101 0.505717 Fe\n0.500000 0.510117 0.514882 Fe\n0.905191 0.513162 0.472681 Fe\n0.094809 0.513162 0.472681 Fe\n0.304043 0.799275 0.198272 O\n0.500000 0.794256 0.184496 O\n0.695957 0.799275 0.198272 O\n0.895887 0.820638 0.188436 O\n0.104113 0.820638 0.188436 O\n0.202163 0.321262 0.321754 O\n0.797837 0.321262 0.321754 O\n0.000000 0.306875 0.290130 O\n0.397717 0.676113 0.683747 O\n0.602283 0.676113 0.683747 O\n0.000000 0.700741 0.690463 O\n0.302240 0.191182 0.810932 O\n0.697760 0.191182 0.810932 O\n0.500000 0.180026 0.799972 O\n0.401635 0.292117 0.301983 F\n0.598365 0.292117 0.301983 F\n0.199156 0.706025 0.703366 F\n0.800844 0.706025 0.703366 F\n0.103168 0.206390 0.801496 F\n0.896832 0.206390 0.801496 F\n",
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"elements": [
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"O",
"F"
],
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"density": 4.4628834517645775,
"density_atomic": 0.0899436157198191,
"volume": 333.5422949134287,
"volume_molar": 6.695462164606999,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.27055344,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:19.170000Z",
"spacegroup": 6
},
{
"id": "mp-1220695",
"created_at": "2022-09-04T14:43:44.750727Z",
"structure_string": "Nb2 Cu1 Te4\n1.0\n3.683837 0.000000 0.000000\n0.000000 6.768114 0.000000\n0.000000 2.181678 7.011772\nNb Cu Te\n2 1 4\ndirect\n0.000000 0.183788 0.004899 Nb\n0.500000 0.818657 0.994516 Nb\n0.000000 0.400005 0.580836 Cu\n0.000000 0.996087 0.711497 Te\n0.500000 0.996824 0.286001 Te\n0.000000 0.503695 0.213087 Te\n0.500000 0.499144 0.792864 Te\n",
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"elements": [
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],
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"density": 7.216538901196452,
"density_atomic": 0.040040748137774015,
"volume": 174.82190831984667,
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"formula_full": "Nb2 Cu1 Te4",
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"formula_anonymous": "AB2C4",
"energy": -41.14248177,
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"spacegroup": 6
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{
"id": "mp-694012",
"created_at": "2022-09-04T14:43:48.869379Z",
"structure_string": "Ca12 Y4 Al12 B16 O60\n1.0\n11.689924 0.000000 0.000000\n0.000000 10.526508 0.000000\n0.000000 5.262699 9.117932\nCa Y Al B O\n12 4 12 16 60\ndirect\n0.000000 0.874542 0.823630 Ca\n0.500000 0.672994 0.658930 Ca\n0.500000 0.838449 0.310091 Ca\n0.000000 0.838023 0.306284 Ca\n0.750633 0.749245 0.118513 Ca\n0.249367 0.749245 0.118513 Ca\n0.500000 0.328947 0.853390 Ca\n0.000000 0.325359 0.858954 Ca\n0.750797 0.164570 0.725838 Ca\n0.249203 0.164570 0.725838 Ca\n0.749503 0.135714 0.136954 Ca\n0.250497 0.135714 0.136954 Ca\n0.500000 0.870477 0.816086 Y\n0.000000 0.677237 0.662627 Y\n0.749789 0.343277 0.328445 Y\n0.250211 0.343277 0.328445 Y\n0.627180 0.513946 0.995694 Al\n0.126459 0.515087 0.996042 Al\n0.374359 0.509549 0.494442 Al\n0.873776 0.508098 0.497097 Al\n0.625641 0.509549 0.494442 Al\n0.126224 0.508098 0.497097 Al\n0.372820 0.513946 0.995694 Al\n0.873541 0.515087 0.996042 Al\n0.873670 0.009098 0.493883 Al\n0.371060 0.007692 0.491953 Al\n0.628940 0.007692 0.491953 Al\n0.126330 0.009098 0.493883 Al\n0.374109 0.012722 0.993651 B\n0.752647 0.783693 0.764671 B\n0.247353 0.783693 0.764671 B\n0.625891 0.012722 0.993651 B\n0.869478 0.015523 0.993393 B\n0.130522 0.015523 0.993393 B\n0.249349 0.775521 0.453741 B\n0.750651 0.775521 0.453741 B\n0.750070 0.476320 0.766509 B\n0.249930 0.476320 0.766509 B\n0.500000 0.554724 0.219182 B\n0.000000 0.554801 0.220415 B\n0.500000 0.240782 0.540397 B\n0.000000 0.239863 0.540203 B\n0.500000 0.235462 0.226158 B\n0.000000 0.233828 0.225510 B\n0.650291 0.839943 0.690845 O\n0.145311 0.834453 0.688617 O\n0.854689 0.834453 0.688617 O\n0.349709 0.839943 0.690845 O\n0.500000 0.919031 0.475923 O\n0.000000 0.915515 0.474930 O\n0.249833 0.923326 0.421666 O\n0.750167 0.923326 0.421666 O\n0.751454 0.674330 0.913750 O\n0.248546 0.674330 0.913750 O\n0.500000 0.630063 0.906213 O\n0.000000 0.627178 0.903562 O\n0.853829 0.702376 0.475364 O\n0.351144 0.703404 0.468438 O\n0.648856 0.703404 0.468438 O\n0.146171 0.702376 0.475364 O\n0.853131 0.500197 0.817696 O\n0.648476 0.495387 0.822230 O\n0.351524 0.495387 0.822230 O\n0.146869 0.500197 0.817696 O\n0.500000 0.484268 0.607335 O\n0.000000 0.487288 0.610673 O\n0.500000 0.587978 0.332661 O\n0.000000 0.585811 0.335752 O\n0.750113 0.437091 0.655978 O\n0.249887 0.437091 0.655978 O\n0.750642 0.531882 0.377873 O\n0.249358 0.531882 0.377873 O\n0.136912 0.165745 0.928886 O\n0.633344 0.162225 0.919226 O\n0.863088 0.165745 0.928886 O\n0.366656 0.162225 0.919226 O\n0.604402 0.538607 0.164922 O\n0.104052 0.539852 0.165018 O\n0.395598 0.538607 0.164922 O\n0.895948 0.539852 0.165018 O\n0.604074 0.312100 0.520371 O\n0.395926 0.312100 0.520371 O\n0.103789 0.311372 0.524341 O\n0.896211 0.311372 0.524341 O\n0.371308 0.937862 0.916308 O\n0.628692 0.937862 0.916308 O\n0.861259 0.951119 0.907716 O\n0.138741 0.951119 0.907716 O\n0.249361 0.393589 0.087983 O\n0.750639 0.393589 0.087983 O\n0.500000 0.351618 0.079366 O\n0.000000 0.351241 0.079735 O\n0.500000 0.090569 0.580731 O\n0.000000 0.093325 0.571217 O\n0.750611 0.103485 0.519057 O\n0.249389 0.103485 0.519057 O\n0.896082 0.177391 0.296535 O\n0.395971 0.179705 0.297259 O\n0.604029 0.179705 0.297259 O\n0.103918 0.177391 0.296535 O\n0.864563 0.930040 0.143549 O\n0.365582 0.933778 0.143571 O\n0.634418 0.933778 0.143571 O\n0.135437 0.930040 0.143549 O\n",
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],
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"volume": 1121.9987201348258,
"volume_molar": 6.496955985761314,
"formula_full": "Ca12 Y4 Al12 B16 O60",
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"energy": -844.86360841,
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{
"id": "mp-1224519",
"created_at": "2022-09-04T14:43:49.338999Z",
"structure_string": "K2 V6 Cd1 Cu9 O26\n1.0\n0.000000 6.222573 0.000000\n-0.009422 0.000000 8.363894\n10.829020 0.000000 -1.446411\nK V Cd Cu O\n2 6 1 9 26\ndirect\n0.250000 0.988477 0.605674 K\n0.750000 0.017337 0.398546 K\n0.250000 0.361513 0.500067 V\n0.750000 0.633042 0.504719 V\n0.250000 0.034617 0.207024 V\n0.750000 0.971557 0.789118 V\n0.250000 0.321110 0.879844 V\n0.750000 0.678480 0.119689 V\n0.250000 0.693425 0.364201 Cd\n0.250000 0.642671 0.059918 Cu\n0.750000 0.356373 0.935520 Cu\n0.250000 0.896005 0.896013 Cu\n0.750000 0.103793 0.103685 Cu\n0.503920 0.390057 0.224617 Cu\n0.998995 0.605884 0.774057 Cu\n0.501005 0.605884 0.774057 Cu\n0.996080 0.390057 0.224617 Cu\n0.750000 0.300978 0.630584 Cu\n0.250000 0.421435 0.335061 O\n0.750000 0.546695 0.663171 O\n0.250000 0.116996 0.877572 O\n0.750000 0.881346 0.120421 O\n0.491793 0.379521 0.806963 O\n0.991720 0.621597 0.193524 O\n0.508280 0.621597 0.193524 O\n0.008207 0.379521 0.806963 O\n0.250000 0.528345 0.606469 O\n0.750000 0.476094 0.389393 O\n0.477032 0.251960 0.525462 O\n0.967338 0.754225 0.488147 O\n0.532662 0.754225 0.488147 O\n0.022968 0.251960 0.525462 O\n0.250000 0.410209 0.033275 O\n0.750000 0.587965 0.965812 O\n0.250000 0.879560 0.078686 O\n0.750000 0.120890 0.921315 O\n0.482857 0.156307 0.211950 O\n0.977144 0.842215 0.783924 O\n0.522856 0.842215 0.783924 O\n0.017143 0.156307 0.211950 O\n0.250000 0.658032 0.877549 O\n0.750000 0.343624 0.115277 O\n0.250000 0.950683 0.339757 O\n0.750000 0.075217 0.664353 O\n",
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