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{
"id": "mp-20427",
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"structure_string": "Pr1 Co1 O3\n1.0\n3.818819 0.000000 0.000000\n0.000000 3.818819 0.000000\n0.000000 0.000000 3.818819\nPr Co O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.499999 0.499999 0.499999 Co\n0.000000 0.499999 0.499999 O\n0.499999 0.000000 0.499999 O\n0.499999 0.499999 0.000000 O\n",
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{
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"structure_string": "Li4 Fe2 F10\n1.0\n2.551900 5.176077 0.000000\n-2.551900 5.176077 0.000000\n0.000000 2.689332 6.745920\nLi Fe F\n4 2 10\ndirect\n0.372491 0.341694 0.746335 Li\n0.341694 0.372491 0.246335 Li\n0.658306 0.627509 0.753665 Li\n0.627509 0.658306 0.253665 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.594856 0.235611 0.956679 F\n0.235611 0.594856 0.456679 F\n0.669203 0.971864 0.645456 F\n0.028136 0.330797 0.854544 F\n0.971864 0.669203 0.145456 F\n0.330797 0.028136 0.354544 F\n0.764389 0.405144 0.543321 F\n0.177641 0.822359 0.750000 F\n0.405144 0.764389 0.043321 F\n0.822359 0.177641 0.250000 F\n",
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"formula_full": "Li4 Fe2 F10",
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{
"id": "mp-1222423",
"created_at": "2022-09-04T14:42:28.393650Z",
"structure_string": "Li1 Ta2 Cu1 O6\n1.0\n4.939044 -2.614803 0.000000\n4.939044 2.614803 0.000000\n3.554728 0.000000 4.312222\nLi Ta Cu O\n1 2 1 6\ndirect\n0.208242 0.208242 0.208242 Li\n0.497565 0.497565 0.497565 Ta\n0.992898 0.992898 0.992898 Ta\n0.734714 0.734714 0.734714 Cu\n0.137781 0.364952 0.764993 O\n0.364952 0.764993 0.137781 O\n0.764993 0.137781 0.364952 O\n0.626125 0.255349 0.877379 O\n0.255349 0.877379 0.626125 O\n0.877379 0.626125 0.255349 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.08978153446779423,
"volume": 111.38147793171352,
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"formula_full": "Li1 Ta2 Cu1 O6",
"formula_reduced": "LiTa2CuO6",
"formula_anonymous": "ABC2D6",
"energy": -87.11038233,
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"updated_at": "2021-11-28T01:35:51.357000Z",
"spacegroup": 146
},
{
"id": "mp-1047249",
"created_at": "2022-09-04T14:40:34.482500Z",
"structure_string": "Ti4 Zn2 O8\n1.0\n0.000000 4.272032 4.272032\n4.272032 0.000000 4.272032\n4.272032 4.272032 0.000000\nTi Zn O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.866113 0.401662 0.866113 O\n0.866113 0.866113 0.866113 O\n0.401662 0.866113 0.866113 O\n0.383887 0.383887 0.848338 O\n0.848338 0.383887 0.383887 O\n0.383887 0.383887 0.383887 O\n0.866113 0.866113 0.401662 O\n0.383887 0.848338 0.383887 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "O-Ti-Zn",
"density": 4.795119393938517,
"density_atomic": 0.08978309009080553,
"volume": 155.93136731917525,
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"formula_full": "Ti4 Zn2 O8",
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"updated_at": "2021-11-28T01:34:57.379000Z",
"spacegroup": 227
},
{
"id": "mp-1180373",
"created_at": "2022-09-04T14:40:31.476004Z",
"structure_string": "Ni4 H56 C12 N4 Cl12 O8\n1.0\n7.109295 0.000000 0.000000\n0.000000 9.022154 0.000000\n0.000000 0.000000 16.670155\nNi H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.304100 0.708672 0.945919 H\n0.121839 0.497787 0.136994 H\n0.378161 0.497787 0.136994 H\n0.250000 0.204931 0.040487 H\n0.069284 0.227017 0.486532 H\n0.878161 0.502213 0.863006 H\n0.453198 0.300922 0.291421 H\n0.621839 0.997787 0.363006 H\n0.090965 0.142174 0.230200 H\n0.546802 0.699078 0.708579 H\n0.538452 0.201550 0.689391 H\n0.621839 0.502213 0.863006 H\n0.961548 0.201550 0.689391 H\n0.909035 0.642174 0.269800 H\n0.121839 0.002213 0.636994 H\n0.930716 0.772983 0.513468 H\n0.804100 0.208672 0.554081 H\n0.038452 0.701550 0.810609 H\n0.069284 0.272983 0.986532 H\n0.750000 0.443549 0.776378 H\n0.453198 0.199078 0.791421 H\n0.953198 0.699078 0.708579 H\n0.695900 0.291328 0.054081 H\n0.250000 0.556451 0.223622 H\n0.750000 0.704931 0.459513 H\n0.250000 0.943549 0.723622 H\n0.546802 0.800922 0.208579 H\n0.878161 0.997787 0.363006 H\n0.304100 0.791328 0.445919 H\n0.046802 0.199078 0.791421 H\n0.750000 0.795069 0.959513 H\n0.590965 0.642174 0.269800 H\n0.195900 0.708672 0.945919 H\n0.750000 0.056451 0.276378 H\n0.038452 0.798450 0.310609 H\n0.430716 0.227017 0.486532 H\n0.409035 0.142174 0.230200 H\n0.953198 0.800922 0.208579 H\n0.569284 0.727017 0.013468 H\n0.090965 0.357826 0.730200 H\n0.909035 0.857826 0.769800 H\n0.250000 0.295069 0.540487 H\n0.461548 0.798450 0.310609 H\n0.930716 0.727017 0.013468 H\n0.409035 0.357826 0.730200 H\n0.804100 0.291328 0.054081 H\n0.461548 0.701550 0.810609 H\n0.046802 0.300922 0.291421 H\n0.961548 0.298450 0.189391 H\n0.430716 0.272983 0.986532 H\n0.378161 0.002213 0.636994 H\n0.695900 0.208672 0.554081 H\n0.538452 0.298450 0.189391 H\n0.590965 0.857826 0.769800 H\n0.195900 0.791328 0.445919 H\n0.569284 0.772983 0.513468 H\n0.076312 0.262882 0.229159 C\n0.576312 0.762882 0.270841 C\n0.250000 0.021973 0.672240 C\n0.423688 0.237118 0.729159 C\n0.923688 0.737118 0.770841 C\n0.576312 0.737118 0.770841 C\n0.750000 0.978027 0.327760 C\n0.750000 0.521973 0.827760 C\n0.423688 0.262882 0.229159 C\n0.250000 0.478027 0.172240 C\n0.923688 0.762882 0.270841 C\n0.076312 0.237118 0.729159 C\n0.250000 0.329824 0.204015 N\n0.250000 0.170176 0.704015 N\n0.750000 0.670176 0.795985 N\n0.750000 0.829824 0.295985 N\n0.750000 0.560333 0.103560 Cl\n0.750000 0.505476 0.605857 Cl\n0.250000 0.595588 0.590842 Cl\n0.250000 0.904412 0.090842 Cl\n0.750000 0.404412 0.409158 Cl\n0.250000 0.494524 0.394143 Cl\n0.250000 0.005476 0.894143 Cl\n0.750000 0.095588 0.909158 Cl\n0.250000 0.060333 0.396440 Cl\n0.750000 0.939667 0.603560 Cl\n0.750000 0.994524 0.105857 Cl\n0.250000 0.439667 0.896440 Cl\n0.419791 0.206297 0.032757 O\n0.419791 0.293703 0.532757 O\n0.580209 0.706297 0.467243 O\n0.080209 0.293703 0.532757 O\n0.919791 0.793703 0.967243 O\n0.080209 0.206297 0.032757 O\n0.580209 0.793703 0.967243 O\n0.919791 0.706297 0.467243 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.6225862100284532,
"density_atomic": 0.08978314695450575,
"volume": 1069.2429844171581,
"volume_molar": 6.7074289154193885,
"formula_full": "Ni4 H56 C12 N4 Cl12 O8",
"formula_reduced": "NiH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -462.18361632000006,
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"updated_at": "2021-11-28T01:34:50.815000Z",
"spacegroup": 62
},
{
"id": "mp-1302395",
"created_at": "2022-09-04T14:43:44.849069Z",
"structure_string": "Li4 Ti4 Mn6 O20\n1.0\n5.149800 0.164129 0.192785\n-1.785219 9.927737 -0.615080\n-1.303704 -3.112620 7.484568\nLi Ti Mn O\n4 4 6 20\ndirect\n0.239723 0.458743 0.402756 Li\n0.239496 0.958766 0.402710 Li\n0.767463 0.038726 0.593500 Li\n0.766905 0.538848 0.593100 Li\n0.130500 0.342816 0.681597 Ti\n0.131108 0.842648 0.681779 Ti\n0.860895 0.152136 0.320140 Ti\n0.861299 0.652251 0.320224 Ti\n0.995631 0.749058 0.996921 Mn\n0.693825 0.942789 0.896830 Mn\n0.303904 0.560389 0.104955 Mn\n0.995618 0.249049 0.997026 Mn\n0.693420 0.442802 0.896856 Mn\n0.304230 0.060568 0.105020 Mn\n0.008940 0.040543 0.850630 O\n0.008653 0.540604 0.850834 O\n0.954519 0.457869 0.125501 O\n0.954649 0.957774 0.125287 O\n0.351929 0.364299 0.935454 O\n0.352220 0.864380 0.935520 O\n0.649990 0.134459 0.065531 O\n0.649728 0.634567 0.065855 O\n0.094962 0.145468 0.517127 O\n0.095262 0.645373 0.517199 O\n0.923106 0.356223 0.484460 O\n0.923875 0.856181 0.484801 O\n0.178308 0.241060 0.210632 O\n0.178274 0.741064 0.210603 O\n0.817934 0.264574 0.782528 O\n0.817948 0.764535 0.782501 O\n0.474928 0.436185 0.687468 O\n0.475263 0.936233 0.687614 O\n0.552578 0.064502 0.343501 O\n0.552918 0.564520 0.343537 O\n",
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"elements": [
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"volume": 378.6867011738425,
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"formula_full": "Li4 Ti4 Mn6 O20",
"formula_reduced": "Li2Ti2Mn3O10",
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"updated_at": "2021-11-28T01:36:16.362000Z",
"spacegroup": 1
},
{
"id": "mp-758827",
"created_at": "2022-09-04T14:45:01.742716Z",
"structure_string": "Li6 Mn17 O40\n1.0\n2.909792 5.058714 0.000000\n-2.909792 5.058714 0.000000\n0.000000 3.221725 23.834663\nLi Mn O\n6 17 40\ndirect\n0.223533 0.223533 0.827359 Li\n0.025506 0.025506 0.427557 Li\n0.772701 0.772701 0.174100 Li\n0.826704 0.826704 0.025300 Li\n0.624981 0.624981 0.624173 Li\n0.576295 0.576295 0.773115 Li\n0.606331 0.096430 0.700935 Mn\n0.702487 0.195891 0.899053 Mn\n0.498322 0.001529 0.500349 Mn\n0.300386 0.300386 0.598926 Mn\n0.096553 0.096553 0.700833 Mn\n0.100291 0.100291 0.198615 Mn\n0.499627 0.499627 0.999663 Mn\n0.001529 0.498322 0.500349 Mn\n0.899833 0.399799 0.300162 Mn\n0.799451 0.300746 0.099632 Mn\n0.096430 0.606331 0.700935 Mn\n0.195891 0.702487 0.899053 Mn\n0.699050 0.699050 0.401761 Mn\n0.899836 0.899836 0.300130 Mn\n0.701897 0.701897 0.899144 Mn\n0.300746 0.799451 0.099632 Mn\n0.399799 0.899833 0.300162 Mn\n0.571773 0.011391 0.345988 O\n0.563413 0.038326 0.860166 O\n0.761707 0.237447 0.739504 O\n0.665595 0.187136 0.047261 O\n0.612434 0.136961 0.552422 O\n0.253187 0.253187 0.742270 O\n0.136408 0.136408 0.059663 O\n0.053056 0.053056 0.342181 O\n0.227639 0.227639 0.253155 O\n0.464862 0.464862 0.140201 O\n0.337015 0.337015 0.459990 O\n0.429936 0.429936 0.651902 O\n0.372450 0.372450 0.947375 O\n0.168606 0.168606 0.546744 O\n0.037014 0.037014 0.859952 O\n0.987487 0.428967 0.652627 O\n0.788610 0.227837 0.254068 O\n0.936027 0.410918 0.152793 O\n0.187136 0.665595 0.047261 O\n0.136961 0.612434 0.552422 O\n0.038326 0.563413 0.860166 O\n0.237447 0.761707 0.739504 O\n0.863756 0.388803 0.447213 O\n0.011391 0.571773 0.345988 O\n0.808815 0.373305 0.946543 O\n0.634687 0.634687 0.053217 O\n0.833260 0.833260 0.452664 O\n0.762677 0.762677 0.739851 O\n0.852911 0.852911 0.942171 O\n0.571952 0.571952 0.346912 O\n0.746503 0.746503 0.258121 O\n0.668417 0.668417 0.542628 O\n0.546869 0.546869 0.857186 O\n0.965652 0.965652 0.146991 O\n0.946423 0.946423 0.658501 O\n0.373305 0.808815 0.946543 O\n0.388803 0.863756 0.447213 O\n0.410918 0.936027 0.152793 O\n0.227837 0.788610 0.254068 O\n0.428967 0.987487 0.652627 O\n",
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"elements": [
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"volume": 701.6832083464275,
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"formula_full": "Li6 Mn17 O40",
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"energy": -475.45872469,
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},
{
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"created_at": "2022-09-04T14:44:48.908482Z",
"structure_string": "Na8 Be4 Si4 O16\n1.0\n5.014435 0.000000 0.000000\n0.000000 7.084185 0.000000\n0.000000 0.014934 10.032877\nNa Be Si O\n8 4 4 16\ndirect\n0.291934 0.001665 0.609706 Na\n0.818467 0.265271 0.640968 Na\n0.318467 0.734729 0.859032 Na\n0.181533 0.734729 0.359032 Na\n0.681533 0.265271 0.140968 Na\n0.791934 0.998335 0.890294 Na\n0.208066 0.001665 0.109706 Na\n0.708066 0.998335 0.390294 Na\n0.658304 0.498853 0.412037 Be\n0.158304 0.501147 0.087963 Be\n0.341696 0.501147 0.587963 Be\n0.841696 0.498853 0.912037 Be\n0.656149 0.721245 0.157347 Si\n0.843851 0.721245 0.657347 Si\n0.343851 0.278755 0.842653 Si\n0.156149 0.278755 0.342653 Si\n0.665184 0.562930 0.573722 O\n0.660731 0.315793 0.880561 O\n0.160731 0.684207 0.619439 O\n0.339269 0.684207 0.119439 O\n0.839269 0.315793 0.380561 O\n0.734882 0.939281 0.124530 O\n0.165184 0.437070 0.926278 O\n0.334816 0.437070 0.426278 O\n0.834816 0.562930 0.073722 O\n0.794459 0.680698 0.818001 O\n0.294459 0.319302 0.681999 O\n0.205541 0.319302 0.181999 O\n0.265118 0.060719 0.875470 O\n0.234882 0.060719 0.375470 O\n0.765118 0.939281 0.624530 O\n0.705541 0.680698 0.318001 O\n",
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],
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