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{
"id": "mp-2949",
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"structure_string": "Ca1 Ni2 Ge2\n1.0\n-2.047160 2.047160 5.004027\n2.047160 -2.047160 5.004027\n2.047160 2.047160 -5.004027\nCa Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.368463 0.368463 0.000000 Ge\n0.631537 0.631537 0.000000 Ge\n",
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{
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{
"id": "mp-1233331",
"created_at": "2022-09-04T14:45:09.240240Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.100011 0.171471 -2.055968\n-1.634946 7.683278 0.031732\n-0.026942 0.098040 5.443667\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.029470 0.594150 0.516992 Mg\n0.195664 0.644607 0.105948 Al\n0.824435 0.344992 0.862826 Al\n0.257245 0.375680 0.901025 H\n0.777107 0.610735 0.035322 H\n0.179115 0.882077 0.799467 H\n0.824757 0.187015 0.258070 H\n0.638480 0.908136 0.850031 Pb\n0.338279 0.133311 0.421947 Pb\n0.136613 0.440745 0.883410 O\n0.888973 0.536111 0.103665 O\n0.099980 0.764752 0.807613 O\n0.873967 0.169445 0.109392 O\n0.150585 0.809077 0.314108 F\n0.785880 0.169492 0.613114 F\n0.267350 0.521384 0.406901 F\n0.760667 0.484369 0.580824 F\n0.484646 0.734867 0.165487 F\n0.528453 0.318685 0.826358 F\n",
"nsites": 19,
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"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
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"spacegroup": 1
},
{
"id": "mp-1188216",
"created_at": "2022-09-04T14:45:09.242231Z",
"structure_string": "Ce8 Te12\n1.0\n4.449150 0.000000 0.000000\n0.000000 11.948972 0.000000\n0.000000 0.000000 12.320472\nCe Te\n8 12\ndirect\n0.250000 0.186873 0.485714 Ce\n0.250000 0.313127 0.985714 Ce\n0.750000 0.813127 0.514286 Ce\n0.750000 0.686873 0.014286 Ce\n0.250000 0.999733 0.804478 Ce\n0.250000 0.500267 0.304478 Ce\n0.750000 0.000267 0.195522 Ce\n0.750000 0.499733 0.695522 Ce\n0.250000 0.624547 0.545120 Te\n0.250000 0.875453 0.045120 Te\n0.750000 0.375453 0.454880 Te\n0.750000 0.124547 0.954880 Te\n0.250000 0.942801 0.379386 Te\n0.250000 0.557199 0.879386 Te\n0.750000 0.057199 0.620614 Te\n0.750000 0.442801 0.120614 Te\n0.250000 0.298131 0.726494 Te\n0.250000 0.201869 0.226494 Te\n0.750000 0.701869 0.273506 Te\n0.750000 0.798131 0.773506 Te\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ce-Te",
"density": 6.7237048450199275,
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"volume": 654.9904041200773,
"volume_molar": 19.722222050301948,
"formula_full": "Ce8 Te12",
"formula_reduced": "Ce2Te3",
"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:36:52.350000Z",
"spacegroup": 62
},
{
"id": "mp-1041329",
"created_at": "2022-09-04T14:45:09.245461Z",
"structure_string": "Ca6 Mn12 O24\n1.0\n6.054205 0.000000 0.000000\n-3.019968 5.724954 0.000000\n-0.051817 -1.208854 15.519140\nCa Mn O\n6 12 24\ndirect\n0.338744 0.170587 0.950347 Ca\n0.000538 0.487449 0.615731 Ca\n0.664999 0.830284 0.664728 Ca\n0.664582 0.821875 0.275176 Ca\n0.010364 0.517650 0.005624 Ca\n0.992054 0.492362 0.380439 Ca\n0.332172 0.663969 0.834061 Mn\n0.835158 0.668482 0.833803 Mn\n0.992044 0.981593 0.497720 Mn\n0.837268 0.178980 0.831788 Mn\n0.491767 0.987690 0.496280 Mn\n0.327895 0.159200 0.335112 Mn\n0.324235 0.164202 0.719396 Mn\n0.667943 0.338128 0.169362 Mn\n0.499034 0.498087 0.489716 Mn\n0.170267 0.337633 0.169231 Mn\n0.177979 0.852805 0.172684 Mn\n0.675308 0.846181 0.047716 Mn\n0.709279 0.379153 0.892541 O\n0.013735 0.534610 0.759585 O\n0.140510 0.343493 0.899998 O\n0.145601 0.791817 0.903941 O\n0.360737 0.675290 0.551818 O\n0.514804 0.532310 0.759415 O\n0.698839 0.832670 0.420067 O\n0.525316 0.009424 0.763626 O\n0.653356 0.799197 0.910307 O\n0.826202 0.682899 0.553333 O\n0.805321 0.111887 0.563182 O\n0.970635 0.971778 0.773245 O\n0.056494 0.029258 0.250134 O\n0.186566 0.874061 0.427066 O\n0.173147 0.280033 0.427841 O\n0.351936 0.203900 0.098524 O\n0.278315 0.125600 0.582037 O\n0.473105 0.027221 0.252714 O\n0.471681 0.442252 0.248703 O\n0.605806 0.286003 0.427785 O\n0.849185 0.202351 0.094855 O\n0.859336 0.693644 0.106703 O\n0.990458 0.478534 0.237483 O\n0.337286 0.695460 0.106183 O\n",
"nsites": 42,
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],
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"density_atomic": 0.07808228527129456,
"volume": 537.8940928031533,
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"formula_full": "Ca6 Mn12 O24",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1101159",
"created_at": "2022-09-04T14:45:09.245898Z",
"structure_string": "Zr4 N4 O2\n1.0\n2.809557 4.768967 0.000000\n-2.809557 4.768967 0.000000\n0.000000 3.262420 4.948297\nZr N O\n4 4 2\ndirect\n0.865652 0.330097 0.425920 Zr\n0.330097 0.865652 0.925920 Zr\n0.627293 0.149360 0.073992 Zr\n0.149360 0.627293 0.573992 Zr\n0.052303 0.959294 0.735366 N\n0.959294 0.052303 0.235366 N\n0.255627 0.454515 0.253283 N\n0.454515 0.255627 0.753283 N\n0.557413 0.748446 0.261440 O\n0.748446 0.557413 0.761440 O\n",
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"elements": [
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"N",
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],
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"density": 5.671843140711644,
"density_atomic": 0.07541401817402794,
"volume": 132.60134179462048,
"volume_molar": 7.9854394525207555,
"formula_full": "Zr4 N4 O2",
"formula_reduced": "Zr2N2O",
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"energy": -100.0316785,
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{
"id": "mp-560601",
"created_at": "2022-09-04T14:45:09.218771Z",
"structure_string": "K8 Cu4 S4 Cl8 O16\n1.0\n6.219316 0.000000 0.000000\n0.000000 7.850654 0.000000\n0.000000 0.000000 16.533709\nK Cu S Cl O\n8 4 4 8 16\ndirect\n0.250000 0.880082 0.406238 K\n0.250000 0.382736 0.716942 K\n0.750000 0.117264 0.216942 K\n0.750000 0.119918 0.593762 K\n0.750000 0.619918 0.906238 K\n0.250000 0.882736 0.783058 K\n0.750000 0.617264 0.283058 K\n0.250000 0.380082 0.093762 K\n0.250000 0.878979 0.037660 Cu\n0.750000 0.121021 0.962340 Cu\n0.250000 0.378979 0.462340 Cu\n0.750000 0.621021 0.537660 Cu\n0.250000 0.870037 0.197336 S\n0.750000 0.129963 0.802664 S\n0.750000 0.629963 0.697336 S\n0.250000 0.370037 0.302664 S\n0.250000 0.662012 0.947686 Cl\n0.250000 0.098848 0.951705 Cl\n0.750000 0.901152 0.048295 Cl\n0.250000 0.598848 0.548295 Cl\n0.750000 0.337988 0.052314 Cl\n0.750000 0.401152 0.451705 Cl\n0.750000 0.837988 0.447686 Cl\n0.250000 0.162012 0.552314 Cl\n0.750000 0.275991 0.863136 O\n0.250000 0.224009 0.363136 O\n0.554719 0.632880 0.747878 O\n0.750000 0.775991 0.636864 O\n0.945281 0.632880 0.747878 O\n0.250000 0.524694 0.358356 O\n0.445281 0.367120 0.252122 O\n0.750000 0.975306 0.858356 O\n0.750000 0.475306 0.641644 O\n0.054719 0.367120 0.252122 O\n0.945281 0.132880 0.752122 O\n0.250000 0.724009 0.136864 O\n0.445281 0.867120 0.247878 O\n0.054719 0.867120 0.247878 O\n0.554719 0.132880 0.752122 O\n0.250000 0.024694 0.141644 O\n",
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{
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"structure_string": "Ag24 Au8 S16\n1.0\n9.874385 0.000000 0.000000\n0.000000 9.874385 0.000000\n0.000000 0.000000 9.874385\nAg Au S\n24 8 16\ndirect\n0.251497 0.384222 0.000940 Ag\n0.499060 0.748503 0.884222 Ag\n0.751497 0.115778 0.999060 Ag\n0.000940 0.251497 0.384222 Ag\n0.248503 0.615778 0.500940 Ag\n0.748503 0.884222 0.499060 Ag\n0.500940 0.248503 0.615778 Ag\n0.884222 0.499060 0.748503 Ag\n0.615778 0.500940 0.248503 Ag\n0.115778 0.999060 0.751497 Ag\n0.750940 0.634222 0.998503 Ag\n0.749060 0.365778 0.498503 Ag\n0.501497 0.249060 0.134222 Ag\n0.498503 0.749060 0.365778 Ag\n0.865778 0.001497 0.250940 Ag\n0.365778 0.498503 0.749060 Ag\n0.249060 0.134222 0.501497 Ag\n0.998503 0.750940 0.634222 Ag\n0.001497 0.250940 0.865778 Ag\n0.134222 0.501497 0.249060 Ag\n0.634222 0.998503 0.750940 Ag\n0.384222 0.000940 0.251497 Ag\n0.999060 0.751497 0.115778 Ag\n0.250940 0.865778 0.001497 Ag\n0.622056 0.622056 0.622056 Au\n0.872056 0.627944 0.372056 Au\n0.627944 0.372056 0.872056 Au\n0.372056 0.872056 0.627944 Au\n0.122056 0.877944 0.377944 Au\n0.877944 0.377944 0.122056 Au\n0.377944 0.122056 0.877944 Au\n0.127944 0.127944 0.127944 Au\n0.760829 0.760829 0.760829 S\n0.010829 0.489171 0.510829 S\n0.489171 0.510829 0.010829 S\n0.510829 0.010829 0.489171 S\n0.260829 0.739171 0.239171 S\n0.739171 0.239171 0.260829 S\n0.239171 0.260829 0.739171 S\n0.989171 0.989171 0.989171 S\n0.766471 0.233529 0.733529 S\n0.233529 0.733529 0.766471 S\n0.983529 0.016471 0.516471 S\n0.016471 0.516471 0.983529 S\n0.516471 0.983529 0.016471 S\n0.266471 0.266471 0.266471 S\n0.483529 0.483529 0.483529 S\n0.733529 0.766471 0.233529 S\n",
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{
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},
{
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{
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{
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"structure_string": "Zr6 Cl2\n1.0\n3.053650 -5.289077 0.000000\n3.053650 5.289077 0.000000\n0.000000 0.000000 5.389189\nZr Cl\n6 2\ndirect\n0.162195 0.324390 0.250000 Zr\n0.675610 0.837805 0.250000 Zr\n0.162195 0.837805 0.250000 Zr\n0.837805 0.675610 0.750000 Zr\n0.324390 0.162195 0.750000 Zr\n0.837805 0.162195 0.750000 Zr\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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]
}