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{
"id": "mp-1222917",
"created_at": "2022-09-04T14:48:07.991179Z",
"structure_string": "La1 Gd3 Cl4 O4\n1.0\n3.984983 -6.919679 0.000000\n3.984983 6.919679 0.000000\n0.000000 0.000000 3.985996\nLa Gd Cl O\n1 3 4 4\ndirect\n0.159636 0.840364 0.000000 La\n0.668242 0.331758 0.000000 Gd\n0.583852 0.915660 0.500000 Gd\n0.084340 0.416148 0.500000 Gd\n0.934021 0.065979 0.000000 Cl\n0.433179 0.566821 0.000000 Cl\n0.807523 0.677318 0.500000 Cl\n0.322682 0.192477 0.500000 Cl\n0.251872 0.748128 0.500000 O\n0.751286 0.248714 0.500000 O\n0.997658 0.494291 0.000000 O\n0.505709 0.002342 0.000000 O\n",
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"formula_full": "La1 Gd3 Cl4 O4",
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"spacegroup": 38
},
{
"id": "mp-1206011",
"created_at": "2022-09-04T14:48:07.992378Z",
"structure_string": "Tb2 Ni1 Ge6\n1.0\n0.000000 4.024638 0.000000\n4.059779 0.000000 0.000000\n0.000000 -2.012319 -10.711924\nTb Ni Ge\n2 1 6\ndirect\n0.777099 0.500000 0.554198 Tb\n0.113878 0.500000 0.227756 Tb\n0.555420 0.000000 0.110840 Ni\n0.498722 0.500000 0.997444 Ge\n0.382079 0.500000 0.764157 Ge\n0.998525 0.000000 0.997049 Ge\n0.881334 0.000000 0.762667 Ge\n0.662910 0.000000 0.325821 Ge\n0.237034 0.000000 0.474069 Ge\n",
"nsites": 9,
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],
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"density": 7.707504968069344,
"density_atomic": 0.05142162661472307,
"volume": 175.02363484983798,
"volume_molar": 11.711299615472953,
"formula_full": "Tb2 Ni1 Ge6",
"formula_reduced": "Tb2NiGe6",
"formula_anonymous": "AB2C6",
"energy": -47.50769983000001,
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"updated_at": "2021-11-28T01:38:32.455000Z",
"spacegroup": 38
},
{
"id": "mp-771187",
"created_at": "2022-09-04T14:48:07.992539Z",
"structure_string": "Li6 Fe3 Ni1 P6 O24\n1.0\n8.569826 0.000000 0.000000\n4.065423 7.597130 0.000000\n4.091117 2.446916 7.184861\nLi Fe Ni P O\n6 3 1 6 24\ndirect\n0.980133 0.011208 0.998898 Li\n0.245848 0.650781 0.852235 Li\n0.519492 0.504927 0.489483 Li\n0.780237 0.341681 0.153085 Li\n0.337868 0.155118 0.778957 Li\n0.157214 0.782071 0.340280 Li\n0.854980 0.860742 0.853154 Fe\n0.645386 0.647060 0.639852 Fe\n0.354086 0.352181 0.354551 Fe\n0.144902 0.146385 0.146971 Ni\n0.949141 0.546914 0.249694 P\n0.547667 0.250407 0.949406 P\n0.250508 0.950735 0.543594 P\n0.749489 0.042712 0.456197 P\n0.454245 0.748829 0.037616 P\n0.045187 0.461283 0.750971 P\n0.876268 0.515239 0.696591 O\n0.684116 0.886438 0.495432 O\n0.951242 0.730838 0.081402 O\n0.470909 0.692132 0.883976 O\n0.757389 0.575326 0.405728 O\n0.969175 0.389887 0.196562 O\n0.738417 0.092607 0.931990 O\n0.558396 0.417271 0.763498 O\n0.404524 0.755345 0.574335 O\n0.804015 0.006709 0.617960 O\n0.913044 0.053172 0.267561 O\n0.628925 0.789725 0.992668 O\n0.388053 0.197364 0.972397 O\n0.095192 0.931450 0.739179 O\n0.194526 0.972759 0.388996 O\n0.595844 0.238838 0.427331 O\n0.427321 0.594968 0.233713 O\n0.270617 0.916763 0.053333 O\n0.034082 0.618477 0.798860 O\n0.237664 0.425001 0.593424 O\n0.509465 0.307633 0.112160 O\n0.050831 0.273585 0.914096 O\n0.311316 0.111000 0.504559 O\n0.112284 0.503438 0.310307 O\n",
"nsites": 40,
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"elements": [
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"Fe",
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"P",
"O"
],
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"density": 2.9737127406409885,
"density_atomic": 0.08551062063652859,
"volume": 467.77815085711967,
"volume_molar": 7.042564672285223,
"formula_full": "Li6 Fe3 Ni1 P6 O24",
"formula_reduced": "Li6Fe3Ni(PO4)6",
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"energy": -290.30039333,
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},
{
"id": "mp-1024991",
"created_at": "2022-09-04T14:48:07.992576Z",
"structure_string": "Er2 Cu4\n1.0\n-2.146091 3.370601 3.616674\n2.146091 -3.370601 3.616674\n2.146091 3.370601 -3.616674\nEr Cu\n2 4\ndirect\n0.208055 0.458055 0.750000 Er\n0.791945 0.541945 0.250000 Er\n0.384996 0.834741 0.550255 Cu\n0.615004 0.165259 0.449745 Cu\n0.215514 0.165259 0.050255 Cu\n0.784486 0.834741 0.949745 Cu\n",
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"elements": [
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],
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"density": 9.341567897846252,
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"volume": 104.64653046207962,
"volume_molar": 10.503268941471191,
"formula_full": "Er2 Cu4",
"formula_reduced": "ErCu2",
"formula_anonymous": "AB2",
"energy": -27.23167433,
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"updated_at": "2021-11-28T01:38:30.711000Z",
"spacegroup": 74
},
{
"id": "mp-1271755",
"created_at": "2022-09-04T14:48:07.994061Z",
"structure_string": "V4 O8\n1.0\n2.995491 -0.000072 0.614397\n1.497324 7.046278 0.308509\n0.084762 0.001380 7.195549\nV O\n4 8\ndirect\n0.157283 0.505275 0.180183 V\n0.842717 0.494726 0.819815 V\n0.662894 0.179679 0.494727 V\n0.337106 0.820326 0.505274 V\n0.834379 0.698252 0.632824 O\n0.467329 0.367315 0.697907 O\n0.532670 0.632685 0.302094 O\n0.165622 0.301751 0.367173 O\n0.158713 0.047864 0.634774 O\n0.793096 0.365660 0.048146 O\n0.841292 0.952131 0.365225 O\n0.206901 0.634339 0.951861 O\n",
"nsites": 12,
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"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.6360624879834527,
"density_atomic": 0.07920231825430793,
"volume": 151.51071666197475,
"volume_molar": 7.6034905198907445,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
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"energy": -105.17873035,
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"updated_at": "2021-11-28T01:38:29.908000Z",
"spacegroup": 87
},
{
"id": "mp-1227927",
"created_at": "2022-09-04T14:48:07.995917Z",
"structure_string": "Ca4 Al8 Si16 O56\n1.0\n6.944877 9.698165 0.000000\n-6.944877 9.698165 0.000000\n0.000000 9.511436 9.853104\nCa Al Si O\n4 8 16 56\ndirect\n0.263208 0.258700 0.607061 Ca\n0.741300 0.736792 0.892939 Ca\n0.736792 0.741300 0.392939 Ca\n0.258700 0.263208 0.107061 Ca\n0.261460 0.585364 0.463301 Al\n0.414636 0.738540 0.036699 Al\n0.738540 0.414636 0.536699 Al\n0.585364 0.261460 0.963301 Al\n0.259204 0.932042 0.771191 Al\n0.067958 0.740796 0.728809 Al\n0.740796 0.067958 0.228809 Al\n0.932042 0.259204 0.271191 Al\n0.792069 0.551330 0.237867 Si\n0.448670 0.207931 0.262133 Si\n0.207931 0.448670 0.762133 Si\n0.551330 0.792069 0.737867 Si\n0.453905 0.273429 0.803648 Si\n0.726571 0.546095 0.696352 Si\n0.546095 0.726571 0.196352 Si\n0.273429 0.453905 0.303648 Si\n0.721119 0.966007 0.075247 Si\n0.033993 0.278881 0.424753 Si\n0.278881 0.033993 0.924753 Si\n0.966007 0.721119 0.575247 Si\n0.035536 0.211184 0.032299 Si\n0.788816 0.964464 0.467701 Si\n0.964464 0.788816 0.967701 Si\n0.211184 0.035536 0.532299 Si\n0.309362 0.878392 0.011068 O\n0.121608 0.690638 0.488932 O\n0.690638 0.121608 0.988932 O\n0.878392 0.309362 0.511068 O\n0.009452 0.264231 0.725829 O\n0.735769 0.990548 0.774171 O\n0.990548 0.735769 0.274171 O\n0.264231 0.009452 0.225829 O\n0.260263 0.058261 0.803616 O\n0.941739 0.739737 0.696384 O\n0.739737 0.941739 0.196384 O\n0.058261 0.260263 0.303616 O\n0.674055 0.617810 0.192437 O\n0.382190 0.325945 0.307563 O\n0.325945 0.382190 0.807563 O\n0.617810 0.674055 0.692437 O\n0.517982 0.255292 0.499867 O\n0.744708 0.482018 0.000133 O\n0.482018 0.744708 0.500133 O\n0.255292 0.517982 0.999867 O\n0.748109 0.529335 0.576015 O\n0.470665 0.251891 0.923985 O\n0.251891 0.470665 0.423985 O\n0.529335 0.748109 0.076015 O\n0.586012 0.327622 0.656912 O\n0.672378 0.413988 0.843088 O\n0.413988 0.672378 0.343088 O\n0.327622 0.586012 0.156912 O\n0.882389 0.170497 0.104529 O\n0.829503 0.117611 0.395471 O\n0.117611 0.829503 0.895471 O\n0.170497 0.882389 0.604529 O\n0.746726 0.944384 0.382799 O\n0.055616 0.253274 0.117201 O\n0.253274 0.055616 0.617201 O\n0.944384 0.746726 0.882799 O\n0.859899 0.916518 0.975626 O\n0.083482 0.140101 0.524374 O\n0.140101 0.083482 0.024374 O\n0.916518 0.859899 0.475626 O\n0.594251 0.870189 0.150087 O\n0.129811 0.405749 0.349913 O\n0.405749 0.129811 0.849913 O\n0.870189 0.594251 0.650087 O\n0.163722 0.592708 0.756870 O\n0.407292 0.836278 0.743130 O\n0.836278 0.407292 0.243130 O\n0.592708 0.163722 0.256870 O\n0.918420 0.661207 0.123475 O\n0.338793 0.081580 0.376525 O\n0.081580 0.338793 0.876525 O\n0.661207 0.918420 0.623475 O\n0.260838 0.455542 0.619162 O\n0.544458 0.739162 0.880838 O\n0.739162 0.544458 0.380838 O\n0.455542 0.260838 0.119162 O\n",
"nsites": 84,
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"elements": [
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"Si",
"O"
],
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"density_atomic": 0.06328810564541022,
"volume": 1327.2636168103072,
"volume_molar": 9.515438483402823,
"formula_full": "Ca4 Al8 Si16 O56",
"formula_reduced": "CaAl2(Si2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -639.69282249,
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"updated_at": "2021-11-28T01:38:30.293000Z",
"spacegroup": 15
},
{
"id": "mp-504307",
"created_at": "2022-09-04T14:48:07.997412Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n3.537621 3.626115 0.000000\n-3.537621 3.626115 0.000000\n0.000000 0.455505 16.788334\nLi Cr P O\n4 4 4 16\ndirect\n0.446597 0.840863 0.441133 Li\n0.840863 0.446597 0.941133 Li\n0.159137 0.553403 0.058867 Li\n0.553403 0.159137 0.558867 Li\n0.659879 0.836709 0.251461 Cr\n0.836709 0.659879 0.751461 Cr\n0.163291 0.340121 0.248539 Cr\n0.340121 0.163291 0.748539 Cr\n0.685978 0.353095 0.134441 P\n0.353095 0.685978 0.634441 P\n0.646905 0.314022 0.365559 P\n0.314022 0.646905 0.865559 P\n0.842743 0.521858 0.196943 O\n0.521858 0.842743 0.696943 O\n0.940646 0.255875 0.345655 O\n0.788488 0.428540 0.051755 O\n0.568439 0.613602 0.353199 O\n0.255875 0.940646 0.845655 O\n0.428540 0.788488 0.551755 O\n0.613602 0.568439 0.853199 O\n0.386398 0.431561 0.146801 O\n0.571460 0.211512 0.448245 O\n0.744125 0.059354 0.154345 O\n0.431561 0.386398 0.646801 O\n0.211512 0.571460 0.948245 O\n0.059354 0.744125 0.654345 O\n0.478142 0.157257 0.303057 O\n0.157257 0.478142 0.803057 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"P",
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],
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"density": 2.373455611742379,
"density_atomic": 0.06500811274772388,
"volume": 430.7154725235484,
"volume_molar": 9.263675725166859,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -218.0575276,
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"updated_at": "2021-11-28T01:38:31.535000Z",
"spacegroup": 15
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{
"id": "mp-1041448",
"created_at": "2022-09-04T14:48:08.001477Z",
"structure_string": "Ca4 Cu8 Mo8 O32\n1.0\n9.008756 0.000000 0.000000\n0.000000 6.758798 0.000000\n0.000000 0.267618 13.195284\nCa Cu Mo O\n4 8 8 32\ndirect\n0.165102 0.123131 0.046481 Ca\n0.834898 0.876869 0.953519 Ca\n0.665102 0.876869 0.453519 Ca\n0.334898 0.123131 0.546481 Ca\n0.187531 0.766947 0.857445 Cu\n0.049784 0.388802 0.623476 Cu\n0.950216 0.611198 0.376524 Cu\n0.812469 0.233053 0.142555 Cu\n0.312469 0.766947 0.357445 Cu\n0.450216 0.388802 0.123476 Cu\n0.687531 0.233053 0.642555 Cu\n0.549784 0.611198 0.876524 Cu\n0.458229 0.094487 0.844743 Mo\n0.041771 0.094487 0.344743 Mo\n0.078680 0.605904 0.137216 Mo\n0.958229 0.905513 0.655257 Mo\n0.921320 0.394096 0.862784 Mo\n0.578680 0.394096 0.362784 Mo\n0.421320 0.605904 0.637216 Mo\n0.541771 0.905513 0.155257 Mo\n0.227741 0.022070 0.388949 O\n0.001630 0.669561 0.603713 O\n0.568236 0.189281 0.455284 O\n0.068236 0.810719 0.044716 O\n0.272259 0.022070 0.888949 O\n0.772259 0.977930 0.611051 O\n0.093171 0.090910 0.610386 O\n0.901675 0.487257 0.133114 O\n0.598325 0.487257 0.633114 O\n0.883499 0.312303 0.735574 O\n0.383499 0.687697 0.764426 O\n0.098325 0.512743 0.866886 O\n0.906829 0.909090 0.389614 O\n0.532742 0.877214 0.291024 O\n0.278236 0.434718 0.599741 O\n0.221764 0.434718 0.099741 O\n0.032742 0.122786 0.208976 O\n0.401675 0.512743 0.366886 O\n0.467258 0.122786 0.708976 O\n0.431764 0.810719 0.544716 O\n0.498370 0.669561 0.103713 O\n0.116501 0.687697 0.264426 O\n0.727741 0.977930 0.111051 O\n0.406829 0.090910 0.110386 O\n0.931764 0.189281 0.955284 O\n0.778236 0.565282 0.900259 O\n0.998370 0.330439 0.396287 O\n0.501630 0.330439 0.896287 O\n0.593171 0.909090 0.889614 O\n0.721764 0.565282 0.400259 O\n0.616501 0.312303 0.235574 O\n0.967258 0.877214 0.791024 O\n",
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"elements": [
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],
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"volume": 803.439229350443,
"volume_molar": 9.304661790873638,
"formula_full": "Ca4 Cu8 Mo8 O32",
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"energy": -385.04970376,
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"spacegroup": 14
},
{
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"formula_full": "Ba2 H4 I4 O14",
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{
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{
"id": "mp-885819",
"created_at": "2022-09-04T14:48:08.011814Z",
"structure_string": "Li4 Mn5 Co1 O12\n1.0\n4.460110 2.565323 0.000000\n-4.460110 2.565323 0.000000\n0.000000 0.239524 10.306364\nLi Mn Co O\n4 5 1 12\ndirect\n0.344029 0.839158 0.750636 Li\n0.160842 0.655971 0.249364 Li\n0.839158 0.344029 0.750636 Li\n0.655971 0.160842 0.249364 Li\n0.163787 0.836213 0.500000 Mn\n0.663663 0.336337 0.000000 Mn\n0.336337 0.663663 0.000000 Mn\n0.836213 0.163787 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.358806 0.991380 0.104746 O\n0.008620 0.641194 0.895254 O\n0.482176 0.845504 0.392708 O\n0.845504 0.482176 0.392708 O\n0.154496 0.517824 0.607292 O\n0.823403 0.823403 0.592622 O\n0.517824 0.154496 0.607292 O\n0.991380 0.358806 0.104746 O\n0.645052 0.645052 0.095791 O\n0.641194 0.008620 0.895254 O\n0.354948 0.354948 0.904209 O\n0.176597 0.176597 0.407378 O\n",
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"formula_full": "Li4 Mn5 Co1 O12",
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{
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"created_at": "2022-09-04T14:48:08.017930Z",
"structure_string": "Er6 Ru2 I6\n1.0\n0.000000 -4.187900 0.000000\n-8.828796 0.000000 0.743483\n-0.042129 0.000000 -12.175642\nEr Ru I\n6 2 6\ndirect\n0.750000 0.272862 0.606906 Er\n0.250000 0.727138 0.393094 Er\n0.750000 0.881049 0.624074 Er\n0.250000 0.118951 0.375926 Er\n0.750000 0.889024 0.184497 Er\n0.250000 0.110976 0.815503 Er\n0.750000 0.932951 0.405234 Ru\n0.250000 0.067049 0.594766 Ru\n0.750000 0.415687 0.365799 I\n0.250000 0.584313 0.634201 I\n0.750000 0.866560 0.888297 I\n0.250000 0.133440 0.111703 I\n0.750000 0.362098 0.872228 I\n0.250000 0.637902 0.127772 I\n",
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}