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{
"id": "mp-4590",
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"structure_string": "Mg2 Ga4 O8\n1.0\n0.000000 4.228379 4.228379\n4.228379 0.000000 4.228379\n4.228379 4.228379 0.000000\nMg Ga O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.625000 Ga\n0.125000 0.625000 0.125000 Ga\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.125000 Ga\n0.886107 0.341678 0.886107 O\n0.363893 0.363893 0.908322 O\n0.363893 0.363893 0.363893 O\n0.908322 0.363893 0.363893 O\n0.886107 0.886107 0.886107 O\n0.341678 0.886107 0.886107 O\n0.363893 0.908322 0.363893 O\n0.886107 0.886107 0.341678 O\n",
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"spacegroup": 227
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{
"id": "mp-561267",
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"structure_string": "K8 Fe8 P8 O32\n1.0\n8.840794 0.000000 0.000000\n0.000000 9.879567 0.000000\n0.000000 5.051023 9.941446\nK Fe P O\n8 8 8 32\ndirect\n0.996571 0.532772 0.658910 K\n0.474263 0.937445 0.830711 K\n0.003429 0.467228 0.341090 K\n0.496571 0.467228 0.841090 K\n0.503429 0.532772 0.158910 K\n0.525737 0.062555 0.169289 K\n0.025737 0.937445 0.330711 K\n0.974263 0.062555 0.669289 K\n0.124238 0.653032 0.941447 Fe\n0.624238 0.346968 0.558553 Fe\n0.652022 0.848381 0.544492 Fe\n0.375762 0.653032 0.441447 Fe\n0.847978 0.848381 0.044492 Fe\n0.152022 0.151619 0.955508 Fe\n0.347978 0.151619 0.455508 Fe\n0.875762 0.346968 0.058553 Fe\n0.192952 0.305908 0.147288 P\n0.692952 0.694092 0.352712 P\n0.717000 0.197356 0.370870 P\n0.217000 0.802644 0.129130 P\n0.307048 0.305908 0.647288 P\n0.783000 0.197356 0.870870 P\n0.807048 0.694092 0.852712 P\n0.283000 0.802644 0.629130 P\n0.792383 0.310327 0.237234 O\n0.577556 0.781486 0.403460 O\n0.391400 0.458382 0.615262 O\n0.608600 0.541618 0.384738 O\n0.844023 0.669257 0.425043 O\n0.344023 0.330743 0.074957 O\n0.957941 0.211982 0.851393 O\n0.765286 0.031570 0.406630 O\n0.891400 0.541618 0.884738 O\n0.042059 0.788018 0.148607 O\n0.542059 0.211982 0.351393 O\n0.703172 0.788691 0.197674 O\n0.265286 0.968430 0.093370 O\n0.155977 0.330743 0.574957 O\n0.203172 0.211309 0.302326 O\n0.077556 0.218514 0.096540 O\n0.422444 0.218514 0.596540 O\n0.207617 0.689673 0.762766 O\n0.734714 0.031570 0.906630 O\n0.731754 0.237560 0.984393 O\n0.457941 0.788018 0.648607 O\n0.108600 0.458382 0.115262 O\n0.292383 0.689673 0.262766 O\n0.655977 0.669257 0.925043 O\n0.268246 0.762440 0.015607 O\n0.296828 0.211309 0.802326 O\n0.231754 0.762440 0.515607 O\n0.796828 0.788691 0.697674 O\n0.922444 0.781486 0.903460 O\n0.707617 0.310327 0.737234 O\n0.234714 0.968430 0.593370 O\n0.768246 0.237560 0.484393 O\n",
"nsites": 56,
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"elements": [
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"P",
"O"
],
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"density": 2.9054863505027426,
"density_atomic": 0.06449251111282298,
"volume": 868.317871853893,
"volume_molar": 9.337736515585332,
"formula_full": "K8 Fe8 P8 O32",
"formula_reduced": "KFePO4",
"formula_anonymous": "ABCD4",
"energy": -415.08748318,
"energy_per_atom": -7.412276485357142,
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"updated_at": "2021-11-28T01:34:43.878000Z",
"spacegroup": 14
},
{
"id": "mp-1102810",
"created_at": "2022-09-04T14:39:22.415335Z",
"structure_string": "Na2 Ti1 H4 O5\n1.0\n0.000000 0.000000 -3.052464\n0.000000 -4.157690 0.000000\n-11.081184 2.078845 1.526232\nNa Ti H O\n2 1 4 5\ndirect\n0.587119 0.587119 0.174238 Na\n0.412881 0.412881 0.825762 Na\n0.000000 0.000000 0.000000 Ti\n0.796301 0.110274 0.592603 H\n0.796301 0.482328 0.592603 H\n0.203699 0.517672 0.407397 H\n0.203699 0.889726 0.407397 H\n0.557701 0.057701 0.115402 O\n0.442299 0.942299 0.884598 O\n0.000000 0.500000 0.000000 O\n0.176524 0.676524 0.353047 O\n0.823476 0.323476 0.646953 O\n",
"nsites": 12,
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"elements": [
"Na",
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"H",
"O"
],
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"density_atomic": 0.08532816853941197,
"volume": 140.6335118332858,
"volume_molar": 7.057623365276439,
"formula_full": "Na2 Ti1 H4 O5",
"formula_reduced": "Na2TiH4O5",
"formula_anonymous": "AB2C4D5",
"energy": -70.47997142,
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"updated_at": "2021-11-28T01:34:30.268000Z",
"spacegroup": 71
},
{
"id": "mp-758490",
"created_at": "2022-09-04T14:39:22.365221Z",
"structure_string": "Li16 Cr8 Si8 O32\n1.0\n5.398294 0.000000 0.000000\n0.000000 10.235886 0.000000\n0.000000 0.000000 14.078908\nLi Cr Si O\n16 8 8 32\ndirect\n0.897705 0.918799 0.575478 Li\n0.508267 0.953887 0.951520 Li\n0.900539 0.244192 0.214262 Li\n0.455959 0.181068 0.298990 Li\n0.900539 0.255808 0.714262 Li\n0.455959 0.318932 0.798990 Li\n0.508267 0.546113 0.451520 Li\n0.897705 0.581201 0.075478 Li\n0.491733 0.453887 0.951520 Li\n0.102295 0.418799 0.575478 Li\n0.544041 0.681068 0.298990 Li\n0.099461 0.744192 0.214262 Li\n0.544041 0.818932 0.798990 Li\n0.099461 0.755808 0.714262 Li\n0.102295 0.081201 0.075478 Li\n0.491733 0.046113 0.451520 Li\n0.347947 0.075058 0.669666 Cr\n0.042791 0.185562 0.439437 Cr\n0.042791 0.314438 0.939437 Cr\n0.347947 0.424942 0.169666 Cr\n0.652053 0.575058 0.669666 Cr\n0.957209 0.685562 0.439437 Cr\n0.957209 0.814438 0.939437 Cr\n0.652053 0.924942 0.169666 Cr\n0.041136 0.995329 0.803606 Si\n0.567151 0.196645 0.067578 Si\n0.567151 0.303355 0.567578 Si\n0.041136 0.504671 0.303606 Si\n0.958864 0.495329 0.803606 Si\n0.432849 0.696645 0.067578 Si\n0.432849 0.803355 0.567578 Si\n0.958864 0.004671 0.303606 Si\n0.223130 0.045228 0.352923 O\n0.940964 0.056241 0.192338 O\n0.461968 0.044574 0.074534 O\n0.758792 0.095028 0.365347 O\n0.129924 0.149288 0.788924 O\n0.565069 0.236623 0.676082 O\n0.372071 0.218368 0.503339 O\n0.850603 0.198373 0.026440 O\n0.372071 0.281632 0.003339 O\n0.850603 0.301627 0.526440 O\n0.565069 0.263377 0.176082 O\n0.129924 0.350712 0.288924 O\n0.461968 0.455426 0.574534 O\n0.758792 0.404972 0.865347 O\n0.223130 0.454772 0.852923 O\n0.940964 0.443759 0.692338 O\n0.059036 0.556241 0.192338 O\n0.776870 0.545228 0.352923 O\n0.241208 0.595028 0.365347 O\n0.538032 0.544574 0.074534 O\n0.434931 0.736623 0.676082 O\n0.870076 0.649288 0.788924 O\n0.149397 0.698373 0.026440 O\n0.627929 0.718368 0.503339 O\n0.149397 0.801627 0.526440 O\n0.627929 0.781632 0.003339 O\n0.434931 0.763377 0.176082 O\n0.870076 0.850712 0.288924 O\n0.241208 0.904972 0.865347 O\n0.538032 0.955426 0.574534 O\n0.059036 0.943759 0.692338 O\n0.776870 0.954772 0.852923 O\n",
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"elements": [
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"O"
],
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"density": 2.697357833738811,
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"volume": 777.9486735534542,
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"formula_full": "Li16 Cr8 Si8 O32",
"formula_reduced": "Li2CrSiO4",
"formula_anonymous": "ABC2D4",
"energy": -473.39637272,
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"updated_at": "2021-11-28T01:34:34.282000Z",
"spacegroup": 29
},
{
"id": "mp-1182486",
"created_at": "2022-09-04T14:39:22.368467Z",
"structure_string": "Ba2 H32 O20\n1.0\n4.572814 4.492508 0.000000\n-4.572814 4.492508 0.000000\n0.000000 0.676210 11.729623\nBa H O\n2 32 20\ndirect\n0.982166 0.007002 0.494272 Ba\n0.007002 0.982166 0.994272 Ba\n0.723042 0.414639 0.394833 H\n0.963307 0.467888 0.360159 H\n0.221514 0.733144 0.281388 H\n0.284376 0.610854 0.394721 H\n0.396359 0.293588 0.395623 H\n0.283389 0.202099 0.286905 H\n0.592545 0.737217 0.398140 H\n0.534604 0.971927 0.366088 H\n0.202099 0.283389 0.786905 H\n0.293588 0.396359 0.895623 H\n0.737217 0.592545 0.898140 H\n0.971927 0.534604 0.866088 H\n0.733144 0.221514 0.781388 H\n0.610854 0.284376 0.894721 H\n0.414639 0.723042 0.894833 H\n0.467888 0.963307 0.860159 H\n0.268532 0.603878 0.607033 H\n0.124395 0.694028 0.707576 H\n0.696791 0.385393 0.611695 H\n0.931442 0.431620 0.641540 H\n0.641913 0.858710 0.713500 H\n0.583203 0.722261 0.609762 H\n0.369001 0.057973 0.662835 H\n0.360445 0.293217 0.614688 H\n0.858710 0.641913 0.213500 H\n0.722261 0.583203 0.109762 H\n0.057973 0.369001 0.162835 H\n0.293217 0.360445 0.114688 H\n0.431620 0.931442 0.141540 H\n0.385393 0.696791 0.111695 H\n0.603878 0.268532 0.107033 H\n0.694028 0.124395 0.207576 H\n0.495542 0.503798 0.443341 O\n0.503798 0.495542 0.943341 O\n0.486197 0.496750 0.570650 O\n0.496750 0.486197 0.070650 O\n0.856175 0.354536 0.360814 O\n0.161537 0.678377 0.356728 O\n0.335201 0.161207 0.362929 O\n0.654654 0.875550 0.368374 O\n0.161207 0.335201 0.862929 O\n0.875550 0.654654 0.868374 O\n0.678377 0.161537 0.856728 O\n0.354536 0.856175 0.860814 O\n0.124065 0.661593 0.627001 O\n0.826623 0.316814 0.641473 O\n0.634953 0.865869 0.630591 O\n0.270733 0.171905 0.650905 O\n0.865869 0.634953 0.130591 O\n0.171905 0.270733 0.150905 O\n0.316814 0.826623 0.141473 O\n0.661593 0.124065 0.127001 O\n",
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"elements": [
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"density": 2.1600221584626826,
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"volume": 481.9327558562095,
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"formula_full": "Ba2 H32 O20",
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"spacegroup": 9
},
{
"id": "mp-1197807",
"created_at": "2022-09-04T14:39:22.370344Z",
"structure_string": "Nd4 Mo12 Pt2 O76\n1.0\n5.276205 10.288291 0.000000\n-5.276205 10.288291 0.000000\n0.000000 4.408211 14.902425\nNd Mo Pt O\n4 12 2 76\ndirect\n0.107606 0.681796 0.149015 Nd\n0.318204 0.892394 0.350985 Nd\n0.892394 0.318204 0.850985 Nd\n0.681796 0.107606 0.649015 Nd\n0.134926 0.252730 0.029826 Mo\n0.747270 0.865074 0.470174 Mo\n0.865074 0.747270 0.970174 Mo\n0.252730 0.134926 0.529826 Mo\n0.628045 0.658836 0.131589 Mo\n0.341164 0.371955 0.368411 Mo\n0.371955 0.341164 0.868411 Mo\n0.658836 0.628045 0.631589 Mo\n0.277930 0.915012 0.131191 Mo\n0.084988 0.722070 0.368809 Mo\n0.722070 0.084988 0.868809 Mo\n0.915012 0.277930 0.631191 Mo\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.629400 0.912533 0.109331 O\n0.087467 0.370600 0.390669 O\n0.370600 0.087467 0.890669 O\n0.912533 0.629400 0.609331 O\n0.471788 0.836476 0.041717 O\n0.163524 0.528212 0.458283 O\n0.528212 0.163524 0.958283 O\n0.836476 0.471788 0.541717 O\n0.323397 0.088032 0.091323 O\n0.911968 0.676603 0.408677 O\n0.676603 0.911968 0.908677 O\n0.088032 0.323397 0.591323 O\n0.444910 0.788852 0.206370 O\n0.211148 0.555090 0.293630 O\n0.555090 0.211148 0.793630 O\n0.788852 0.444910 0.706370 O\n0.758955 0.664430 0.023958 O\n0.335570 0.241045 0.476042 O\n0.241045 0.335570 0.976042 O\n0.664430 0.758955 0.523958 O\n0.157028 0.062420 0.043672 O\n0.937580 0.842972 0.456328 O\n0.842972 0.937580 0.956328 O\n0.062420 0.157028 0.543672 O\n0.248403 0.782273 0.128189 O\n0.217727 0.751597 0.371811 O\n0.751597 0.217727 0.871811 O\n0.782273 0.248403 0.628189 O\n0.173600 0.993261 0.231421 O\n0.006739 0.826400 0.268579 O\n0.826400 0.006739 0.768579 O\n0.993261 0.173600 0.731421 O\n0.739300 0.607081 0.209400 O\n0.392919 0.260700 0.290600 O\n0.260700 0.392919 0.790600 O\n0.607081 0.739300 0.709400 O\n0.621703 0.515347 0.128289 O\n0.484653 0.378297 0.371711 O\n0.378297 0.484653 0.871711 O\n0.515347 0.621703 0.628289 O\n0.020133 0.341628 0.118191 O\n0.658372 0.979867 0.381809 O\n0.979867 0.658372 0.881809 O\n0.341628 0.020133 0.618191 O\n0.027806 0.317877 0.941414 O\n0.682123 0.972194 0.558586 O\n0.972194 0.682123 0.058586 O\n0.317877 0.027806 0.441414 O\n0.294862 0.422904 0.125053 O\n0.577096 0.705138 0.374947 O\n0.705138 0.577096 0.874947 O\n0.422904 0.294862 0.625053 O\n0.885801 0.710362 0.250590 O\n0.289638 0.114199 0.249410 O\n0.114199 0.289638 0.749410 O\n0.710362 0.885801 0.750590 O\n0.186395 0.738067 0.996012 O\n0.261933 0.813605 0.503988 O\n0.813605 0.261933 0.003988 O\n0.738067 0.186395 0.496012 O\n0.426402 0.395760 0.093705 O\n0.604240 0.573598 0.406295 O\n0.573598 0.604240 0.906295 O\n0.395760 0.426402 0.593705 O\n0.987615 0.927933 0.048079 O\n0.072067 0.012385 0.451921 O\n0.012385 0.072067 0.951921 O\n0.927933 0.987615 0.548079 O\n0.473368 0.734272 0.908566 O\n0.265728 0.526632 0.591434 O\n0.526632 0.265728 0.091434 O\n0.734272 0.473368 0.408566 O\n0.629240 0.989428 0.152910 O\n0.010572 0.370760 0.347090 O\n0.370760 0.010572 0.847090 O\n0.989428 0.629240 0.652910 O\n",
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"volume": 1617.9006191787348,
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"formula_full": "Nd4 Mo12 Pt2 O76",
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"spacegroup": 15
},
{
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