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{
"id": "mp-28072",
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"structure_string": "La4 Be4 O10\n1.0\n3.691370 3.797420 0.000000\n-3.691370 3.797420 0.000000\n0.000000 0.139540 7.456614\nLa Be O\n4 4 10\ndirect\n0.799815 0.728149 0.694036 La\n0.271851 0.200185 0.805964 La\n0.200185 0.271851 0.305964 La\n0.728149 0.799815 0.194036 La\n0.687616 0.252020 0.469870 Be\n0.747980 0.312384 0.030130 Be\n0.252020 0.687616 0.969870 Be\n0.312384 0.747980 0.530130 Be\n0.752961 0.247039 0.250000 O\n0.247039 0.752961 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.743834 0.056263 0.915997 O\n0.943737 0.256166 0.584003 O\n0.256166 0.943737 0.084003 O\n0.056263 0.743834 0.415997 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"spacegroup": 15
},
{
"id": "mp-1103502",
"created_at": "2022-09-04T14:42:56.989699Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n2.236262 4.529960 0.000000\n-2.236262 4.529960 0.000000\n0.000000 0.380088 6.342298\nCa B H N\n1 2 10 2\ndirect\n0.435882 0.564118 0.000000 Ca\n0.801425 0.864408 0.210127 B\n0.135592 0.198575 0.789873 B\n0.575499 0.700875 0.417728 H\n0.299125 0.424501 0.582272 H\n0.609593 0.080092 0.687968 H\n0.919908 0.390407 0.312032 H\n0.048805 0.805806 0.295152 H\n0.194194 0.951195 0.704848 H\n0.849056 0.433588 0.744194 H\n0.566412 0.150944 0.255806 H\n0.849691 0.861147 0.015205 H\n0.138853 0.150309 0.984795 H\n0.713479 0.627645 0.279554 N\n0.372355 0.286521 0.720446 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 1.2895987838218737,
"density_atomic": 0.11673405400165063,
"volume": 128.49720784808775,
"volume_molar": 5.158855152854408,
"formula_full": "Ca1 B2 H10 N2",
"formula_reduced": "CaB2(H5N)2",
"formula_anonymous": "AB2C2D10",
"energy": -73.11156154,
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"updated_at": "2021-11-28T01:35:57.997000Z",
"spacegroup": 5
},
{
"id": "mp-755609",
"created_at": "2022-09-04T14:42:57.023056Z",
"structure_string": "Y2 Se1 O2\n1.0\n-1.926172 1.926172 6.092477\n1.926172 -1.926172 6.092477\n1.926172 1.926172 -6.092477\nY Se O\n2 1 2\ndirect\n0.343196 0.343196 0.000000 Y\n0.656804 0.656804 0.000000 Y\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "O-Se-Y",
"density": 5.303442954813915,
"density_atomic": 0.05530010855949071,
"volume": 90.4157357054933,
"volume_molar": 10.889925746748771,
"formula_full": "Y2 Se1 O2",
"formula_reduced": "Y2SeO2",
"formula_anonymous": "AB2C2",
"energy": -43.349379690000006,
"energy_per_atom": -8.669875938,
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"total_magnetization": 8.78e-05,
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"updated_at": "2021-11-28T01:36:00.290000Z",
"spacegroup": 139
},
{
"id": "mp-1188073",
"created_at": "2022-09-04T14:42:57.027517Z",
"structure_string": "Zr6 Ni2\n1.0\n3.032209 -5.251941 0.000000\n3.032209 5.251941 0.000000\n0.000000 0.000000 4.896295\nZr Ni\n6 2\ndirect\n0.825653 0.651305 0.750000 Zr\n0.174347 0.825653 0.250000 Zr\n0.651305 0.825653 0.250000 Zr\n0.174347 0.348695 0.250000 Zr\n0.825653 0.174347 0.750000 Zr\n0.348695 0.174347 0.750000 Zr\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Ni"
],
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"density": 7.07812709883652,
"density_atomic": 0.051299536860448657,
"volume": 155.94682700084778,
"volume_molar": 11.739171790930925,
"formula_full": "Zr6 Ni2",
"formula_reduced": "Zr3Ni",
"formula_anonymous": "AB3",
"energy": -62.64172784,
"energy_per_atom": -7.83021598,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:57.573000Z",
"spacegroup": 194
},
{
"id": "mp-1233177",
"created_at": "2022-09-04T14:42:57.031721Z",
"structure_string": "Ca1 Mn4 Ag4 O16\n1.0\n5.542784 -0.267243 0.489733\n-0.561302 8.276991 0.138023\n0.778567 0.218105 9.158749\nCa Mn Ag O\n1 4 4 16\ndirect\n0.085660 0.152993 0.902266 Ca\n0.814610 0.139474 0.323962 Mn\n0.236773 0.627595 0.213909 Mn\n0.697011 0.376454 0.765927 Mn\n0.206897 0.847352 0.685766 Mn\n0.470097 0.246758 0.109557 Ag\n0.699435 0.691539 0.490058 Ag\n0.276297 0.312649 0.517419 Ag\n0.652123 0.775445 0.923906 Ag\n0.949788 0.118235 0.148605 O\n0.532322 0.202232 0.329360 O\n0.260118 0.017152 0.589417 O\n0.247338 0.473072 0.109483 O\n0.728234 0.524495 0.880675 O\n0.468178 0.784646 0.708832 O\n0.781660 0.968125 0.421560 O\n0.050170 0.710177 0.607979 O\n0.491965 0.218488 0.871614 O\n0.043106 0.881212 0.850835 O\n0.371975 0.792695 0.115365 O\n0.968480 0.294377 0.720336 O\n0.953149 0.651503 0.275710 O\n0.570594 0.432172 0.616842 O\n0.980787 0.286040 0.390797 O\n0.379902 0.595490 0.351697 O\n",
"nsites": 25,
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"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-Ca-Mn-O",
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"density_atomic": 0.06018355512777979,
"volume": 415.39586597901706,
"volume_molar": 10.006289504190942,
"formula_full": "Ca1 Mn4 Ag4 O16",
"formula_reduced": "CaMn4(AgO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -156.38239671000002,
"energy_per_atom": -6.255295868400001,
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"updated_at": "2021-11-28T01:35:57.771000Z",
"spacegroup": 1
},
{
"id": "mp-505155",
"created_at": "2022-09-04T14:42:57.036695Z",
"structure_string": "U2 Cr10 P6\n1.0\n3.729747 0.000000 0.000000\n0.000000 6.780480 0.000000\n0.000000 1.388230 9.396240\nU Cr P\n2 10 6\ndirect\n0.250000 0.180000 0.217135 U\n0.750000 0.820000 0.782865 U\n0.250000 0.678362 0.278052 Cr\n0.750000 0.321638 0.721948 Cr\n0.250000 0.842027 0.508410 Cr\n0.750000 0.157973 0.491590 Cr\n0.250000 0.458895 0.928677 Cr\n0.750000 0.541105 0.071323 Cr\n0.250000 0.084791 0.898985 Cr\n0.750000 0.915209 0.101015 Cr\n0.250000 0.394879 0.487558 Cr\n0.750000 0.605121 0.512442 Cr\n0.250000 0.558658 0.686042 P\n0.750000 0.441342 0.313958 P\n0.250000 0.761980 0.019640 P\n0.750000 0.238020 0.980360 P\n0.250000 0.101433 0.652866 P\n0.750000 0.898567 0.347134 P\n",
"nsites": 18,
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"elements": [
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],
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"density": 8.258890908246293,
"density_atomic": 0.07574929434587718,
"volume": 237.62597599669505,
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"formula_full": "U2 Cr10 P6",
"formula_reduced": "UCr5P3",
"formula_anonymous": "AB3C5",
"energy": -161.05581372,
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"updated_at": "2021-11-28T01:35:59.580000Z",
"spacegroup": 11
},
{
"id": "mp-1183037",
"created_at": "2022-09-04T14:42:57.091389Z",
"structure_string": "Zr1 Zn1 Au2\n1.0\n0.000000 3.322830 3.322830\n3.322830 0.000000 3.322830\n3.322830 3.322830 0.000000\nZr Zn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Zn-Zr",
"density": 12.459603739273144,
"density_atomic": 0.05451369590598046,
"volume": 73.37605593461839,
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"formula_full": "Zr1 Zn1 Au2",
"formula_reduced": "ZrZnAu2",
"formula_anonymous": "ABC2",
"energy": -18.23524679,
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"spacegroup": 225
},
{
"id": "mp-722502",
"created_at": "2022-09-04T14:42:57.098610Z",
"structure_string": "Li6 P22 H102 N34\n1.0\n11.990241 0.000000 0.000000\n-2.109305 -12.406078 0.000000\n-2.158750 0.358623 -12.405838\nLi P H N\n6 22 102 34\ndirect\n0.746067 0.978124 0.239503 Li\n0.253933 0.021876 0.760497 Li\n0.873748 0.391941 0.284015 Li\n0.126252 0.608059 0.715985 Li\n0.781551 0.746852 0.915004 Li\n0.218449 0.253148 0.084996 Li\n0.738021 0.236108 0.577703 P\n0.261979 0.763892 0.422297 P\n0.593244 0.311437 0.780441 P\n0.406756 0.688563 0.219559 P\n0.705702 0.068804 0.802478 P\n0.294298 0.931196 0.197522 P\n0.755350 0.419705 0.760050 P\n0.244650 0.580295 0.239950 P\n0.898958 0.214674 0.688789 P\n0.101042 0.785326 0.311211 P\n0.783139 0.195395 0.929522 P\n0.216861 0.804605 0.070478 P\n0.885427 0.315693 0.832954 P\n0.114573 0.684307 0.167046 P\n0.856408 0.047921 0.734746 P\n0.143592 0.952079 0.265254 P\n0.747696 0.409698 0.587064 P\n0.252304 0.590302 0.412936 P\n0.606203 0.166305 0.680032 P\n0.393797 0.833695 0.319968 P\n0.633637 0.266295 0.947450 P\n0.366363 0.733705 0.052550 P\n0.890939 0.938019 0.926946 H\n0.109061 0.061981 0.073054 H\n0.963474 0.878003 0.025996 H\n0.036526 0.121997 0.974004 H\n0.850229 0.926439 0.044221 H\n0.149771 0.073561 0.955779 H\n0.999412 0.463020 0.136991 H\n0.000588 0.536980 0.863009 H\n0.981993 0.330950 0.130084 H\n0.018007 0.669050 0.869916 H\n0.875607 0.391853 0.079494 H\n0.124393 0.608147 0.920506 H\n0.868022 0.134548 0.152113 H\n0.131978 0.865452 0.847887 H\n0.911149 0.139905 0.284788 H\n0.088851 0.860095 0.715212 H\n0.957992 0.056442 0.209908 H\n0.042008 0.943558 0.790092 H\n0.737392 0.788438 0.156303 H\n0.262608 0.211562 0.843697 H\n0.860876 0.806812 0.239866 H\n0.139124 0.193188 0.760134 H\n0.739533 0.776620 0.284673 H\n0.260467 0.223380 0.715327 H\n0.949183 0.382490 0.484138 H\n0.050817 0.617510 0.515862 H\n0.014617 0.297225 0.429558 H\n0.985383 0.702775 0.570442 H\n0.055045 0.429581 0.419100 H\n0.944955 0.570419 0.580900 H\n0.545360 0.925567 0.111827 H\n0.454640 0.074433 0.888173 H\n0.573058 0.057151 0.124623 H\n0.426942 0.942849 0.875377 H\n0.637339 0.997543 0.045385 H\n0.362661 0.002457 0.954615 H\n0.873745 0.756235 0.724807 H\n0.126255 0.243765 0.275193 H\n0.774758 0.650757 0.732204 H\n0.225242 0.349243 0.267796 H\n0.739552 0.771319 0.711739 H\n0.260448 0.228681 0.288261 H\n0.750720 0.601355 0.056032 H\n0.249280 0.398645 0.943968 H\n0.888394 0.620657 0.049862 H\n0.111606 0.379343 0.950138 H\n0.794076 0.545352 0.956928 H\n0.205924 0.454648 0.043072 H\n0.904680 0.603899 0.305126 H\n0.095320 0.396101 0.694874 H\n0.806992 0.552557 0.376848 H\n0.193008 0.447443 0.623152 H\n0.771812 0.549987 0.244504 H\n0.228188 0.450013 0.755496 H\n0.710652 0.219735 0.314212 H\n0.289348 0.780265 0.685788 H\n0.661753 0.332064 0.284065 H\n0.338247 0.667936 0.715935 H\n0.689719 0.258121 0.187038 H\n0.310281 0.741879 0.812962 H\n0.610686 0.985313 0.383706 H\n0.389314 0.014687 0.616294 H\n0.732978 0.064220 0.432867 H\n0.267022 0.935780 0.567133 H\n0.724089 0.933399 0.430336 H\n0.275911 0.066601 0.569664 H\n0.556162 0.759159 0.945449 H\n0.443838 0.240841 0.054551 H\n0.618239 0.850717 0.870567 H\n0.381761 0.149283 0.129433 H\n0.567479 0.727067 0.822385 H\n0.432521 0.272933 0.177615 H\n0.468445 0.336856 0.358829 H\n0.531555 0.663144 0.641171 H\n0.570161 0.434437 0.413141 H\n0.429839 0.565563 0.586859 H\n0.454817 0.463594 0.337100 H\n0.545183 0.536406 0.662900 H\n0.617959 0.675453 0.374430 H\n0.382041 0.324547 0.625570 H\n0.636302 0.711125 0.502069 H\n0.363698 0.288875 0.497931 H\n0.744088 0.735112 0.436933 H\n0.255912 0.264888 0.563067 H\n0.519841 0.857501 0.662103 H\n0.480159 0.142499 0.337897 H\n0.633068 0.915324 0.615592 H\n0.366932 0.084676 0.384408 H\n0.522338 0.847349 0.533071 H\n0.477662 0.152651 0.466929 H\n0.914509 0.918166 0.583135 H\n0.085491 0.081834 0.416865 H\n0.859102 0.810291 0.507791 H\n0.140898 0.189709 0.492209 H\n0.972698 0.887168 0.477983 H\n0.027302 0.112832 0.522017 H\n0.580718 0.463049 0.205400 H\n0.419282 0.536951 0.794600 H\n0.563458 0.579361 0.155058 H\n0.436542 0.420639 0.844942 H\n0.583862 0.483602 0.075432 H\n0.416138 0.516398 0.924568 H\n0.882241 0.885759 0.988978 N\n0.117759 0.114241 0.011022 N\n0.941898 0.394194 0.143269 N\n0.058102 0.605806 0.856731 N\n0.886701 0.089085 0.218108 N\n0.113299 0.910915 0.781892 N\n0.778400 0.822037 0.229673 N\n0.221600 0.177963 0.770327 N\n0.985478 0.369198 0.418352 N\n0.014522 0.630802 0.581648 N\n0.611008 0.990875 0.118695 N\n0.388992 0.009125 0.881305 N\n0.799485 0.730998 0.754164 N\n0.200515 0.269002 0.245836 N\n0.808096 0.614773 0.003796 N\n0.191904 0.385227 0.996204 N\n0.837437 0.542310 0.306974 N\n0.162563 0.457690 0.693026 N\n0.717849 0.284590 0.265517 N\n0.282151 0.715410 0.734483 N\n0.698235 0.995901 0.386222 N\n0.301765 0.004099 0.613778 N\n0.610334 0.770800 0.890138 N\n0.389666 0.229200 0.109862 N\n0.512267 0.410931 0.343649 N\n0.487733 0.589069 0.656351 N\n0.673747 0.679147 0.445565 N\n0.326253 0.320853 0.554435 N\n0.571885 0.846685 0.607984 N\n0.428115 0.153315 0.392016 N\n0.935433 0.856505 0.540860 N\n0.064567 0.143495 0.459140 N\n0.609508 0.518077 0.151115 N\n0.390492 0.481923 0.848885 N\n",
"nsites": 164,
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"elements": [
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"density": 1.1716747214622172,
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"volume": 1845.3915404398601,
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"formula_full": "Li6 P22 H102 N34",
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"energy": -827.93645424,
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