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{
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{
"id": "mp-1210407",
"created_at": "2022-09-04T14:45:34.756907Z",
"structure_string": "Re2 C8 S8 N16 Cl16 O6\n1.0\n5.567966 -7.509924 0.000000\n5.567966 7.509924 0.000000\n0.000000 0.000000 16.921671\nRe C S N Cl O\n2 8 8 16 16 6\ndirect\n0.849650 0.150350 0.750000 Re\n0.150350 0.849650 0.250000 Re\n0.984797 0.664424 0.555121 C\n0.015203 0.335576 0.444879 C\n0.015203 0.335576 0.055121 C\n0.335576 0.015203 0.944879 C\n0.984797 0.664424 0.944879 C\n0.664424 0.984797 0.055121 C\n0.664424 0.984797 0.444879 C\n0.335576 0.015203 0.555121 C\n0.602998 0.632545 0.553406 S\n0.397002 0.367455 0.446594 S\n0.397002 0.367455 0.053406 S\n0.367455 0.397002 0.946594 S\n0.602998 0.632545 0.946594 S\n0.632545 0.602998 0.053406 S\n0.632545 0.602998 0.446594 S\n0.367455 0.397002 0.553406 S\n0.011254 0.313335 0.516931 N\n0.988746 0.686665 0.483069 N\n0.988746 0.686665 0.016931 N\n0.686665 0.988746 0.983069 N\n0.011254 0.313335 0.983069 N\n0.313335 0.011254 0.016931 N\n0.313335 0.011254 0.483069 N\n0.686665 0.988746 0.516931 N\n0.975075 0.640342 0.627254 N\n0.024925 0.359658 0.372746 N\n0.024925 0.359658 0.127254 N\n0.359658 0.024925 0.872746 N\n0.975075 0.640342 0.872746 N\n0.640342 0.975075 0.127254 N\n0.640342 0.975075 0.372746 N\n0.359658 0.024925 0.627254 N\n0.741797 0.258203 0.654012 Cl\n0.258203 0.741797 0.345988 Cl\n0.258203 0.741797 0.154012 Cl\n0.741797 0.258203 0.845988 Cl\n0.660840 0.339160 0.095753 Cl\n0.339160 0.660840 0.904247 Cl\n0.339160 0.660840 0.595753 Cl\n0.660840 0.339160 0.404247 Cl\n0.958458 0.041542 0.654639 Cl\n0.041542 0.958458 0.345361 Cl\n0.041542 0.958458 0.154639 Cl\n0.958458 0.041542 0.845361 Cl\n0.054979 0.356684 0.750000 Cl\n0.945021 0.643316 0.250000 Cl\n0.643316 0.945021 0.750000 Cl\n0.356684 0.054979 0.250000 Cl\n0.491598 0.508402 0.750000 O\n0.508402 0.491598 0.250000 O\n0.635427 0.563384 0.750000 O\n0.364573 0.436616 0.250000 O\n0.436616 0.364573 0.750000 O\n0.563384 0.635427 0.250000 O\n",
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"formula_full": "Re2 C8 S8 N16 Cl16 O6",
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"updated_at": "2021-11-28T01:37:03.847000Z",
"spacegroup": 63
},
{
"id": "mp-1206700",
"created_at": "2022-09-04T14:47:25.017308Z",
"structure_string": "La1 Ni1 As1\n1.0\n2.229419 -3.861467 0.000000\n2.229419 3.861467 0.000000\n0.000000 0.000000 4.403290\nLa Ni As\n1 1 1\ndirect\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
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"energy": -17.98139982,
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"updated_at": "2021-11-28T01:38:08.431000Z",
"spacegroup": 187
},
{
"id": "mp-21131",
"created_at": "2022-09-04T14:44:24.762318Z",
"structure_string": "Ca4 Mn4 Sb8\n1.0\n4.376915 0.000000 0.000000\n0.000000 4.383239 0.000000\n0.000000 0.000000 21.075939\nCa Mn Sb\n4 4 8\ndirect\n0.250000 0.735913 0.120081 Ca\n0.750000 0.264087 0.879919 Ca\n0.750000 0.235913 0.379919 Ca\n0.250000 0.764087 0.620081 Ca\n0.250000 0.234957 0.250114 Mn\n0.750000 0.765043 0.749886 Mn\n0.750000 0.734957 0.249886 Mn\n0.250000 0.265043 0.750114 Mn\n0.250000 0.233526 0.000741 Sb\n0.750000 0.766474 0.999259 Sb\n0.750000 0.733526 0.499259 Sb\n0.250000 0.266474 0.500741 Sb\n0.250000 0.735162 0.325071 Sb\n0.750000 0.264838 0.674929 Sb\n0.750000 0.235162 0.174929 Sb\n0.250000 0.764838 0.825071 Sb\n",
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{
"id": "mp-1179942",
"created_at": "2022-09-04T14:42:09.130182Z",
"structure_string": "Pt4 N16 Cl20 O4\n1.0\n6.652633 0.000000 0.000000\n0.000000 12.171718 0.000000\n0.000000 4.712927 13.732313\nPt N Cl O\n4 16 20 4\ndirect\n0.727926 0.310740 0.417426 Pt\n0.227926 0.689260 0.082574 Pt\n0.272074 0.689260 0.582574 Pt\n0.772074 0.310740 0.917426 Pt\n0.928915 0.411954 0.439671 N\n0.428915 0.588046 0.060329 N\n0.071085 0.588046 0.560329 N\n0.571085 0.411954 0.939671 N\n0.530143 0.262442 0.519763 N\n0.030143 0.737558 0.980237 N\n0.469857 0.737558 0.480237 N\n0.969857 0.262442 0.019763 N\n0.244054 0.186202 0.368799 N\n0.744054 0.813798 0.131201 N\n0.755946 0.813798 0.631201 N\n0.255946 0.186202 0.868799 N\n0.445078 0.059982 0.191349 N\n0.945078 0.940018 0.308651 N\n0.554922 0.940018 0.808651 N\n0.054922 0.059982 0.691349 N\n0.522967 0.474082 0.352636 Cl\n0.022967 0.525918 0.147364 Cl\n0.477033 0.525918 0.647364 Cl\n0.977033 0.474082 0.852636 Cl\n0.720814 0.277124 0.267755 Cl\n0.220814 0.722876 0.232245 Cl\n0.279186 0.722876 0.732245 Cl\n0.779186 0.277124 0.767755 Cl\n0.932907 0.141513 0.470843 Cl\n0.432907 0.858487 0.029157 Cl\n0.067093 0.858487 0.529157 Cl\n0.567093 0.141513 0.970843 Cl\n0.116239 0.368530 0.515453 Cl\n0.616239 0.631470 0.984547 Cl\n0.883761 0.631470 0.484547 Cl\n0.383761 0.368530 0.015453 Cl\n0.947003 0.137600 0.110803 Cl\n0.447003 0.862400 0.389197 Cl\n0.052997 0.862400 0.889197 Cl\n0.552997 0.137600 0.610803 Cl\n0.215584 0.241158 0.290126 O\n0.715584 0.758842 0.209874 O\n0.784416 0.758842 0.709874 O\n0.284416 0.241158 0.790126 O\n",
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"elements": [
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"volume": 1111.9599398030364,
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"formula_full": "Pt4 N16 Cl20 O4",
"formula_reduced": "PtN4Cl5O",
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{
"id": "mp-1246515",
"created_at": "2022-09-04T14:47:29.518253Z",
"structure_string": "Ca12 Te6 N4\n1.0\n5.606357 -6.049656 -0.020556\n5.606357 6.049656 -0.020556\n-0.891512 0.000000 8.199707\nCa Te N\n12 6 4\ndirect\n0.403849 0.221758 0.518008 Ca\n0.518008 0.403849 0.221758 Ca\n0.221758 0.518008 0.403849 Ca\n0.721758 0.903849 0.018008 Ca\n0.018008 0.721758 0.903849 Ca\n0.903849 0.018008 0.721758 Ca\n0.596151 0.778242 0.481992 Ca\n0.481992 0.596151 0.778242 Ca\n0.778242 0.481992 0.596151 Ca\n0.278242 0.096151 0.981992 Ca\n0.981992 0.278242 0.096151 Ca\n0.096151 0.981992 0.278242 Ca\n0.750000 0.124542 0.375458 Te\n0.375458 0.750000 0.124542 Te\n0.124542 0.375458 0.750000 Te\n0.624542 0.250000 0.875458 Te\n0.875458 0.624542 0.250000 Te\n0.250000 0.875458 0.624542 Te\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 22,
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"elements": [
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"formula_full": "Ca12 Te6 N4",
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{
"id": "mp-866056",
"created_at": "2022-09-04T14:44:29.696429Z",
"structure_string": "Ac2 N2\n1.0\n2.127663 -3.685220 0.000000\n2.127663 3.685220 0.000000\n0.000000 0.000000 6.446321\nAc N\n2 2\ndirect\n0.666667 0.333333 0.489748 Ac\n0.333333 0.666667 0.989748 Ac\n0.666667 0.333333 0.885239 N\n0.333333 0.666667 0.385239 N\n",
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{
"id": "mp-1100360",
"created_at": "2022-09-04T14:39:13.731883Z",
"structure_string": "Ca2 Sn4 S10\n1.0\n7.093821 0.000000 0.000000\n-1.945698 6.885928 0.000000\n-2.178579 -3.031391 8.278024\nCa Sn S\n2 4 10\ndirect\n0.653687 0.336754 0.257227 Ca\n0.346313 0.663246 0.742773 Ca\n0.321561 0.678016 0.249441 Sn\n0.678439 0.321984 0.750559 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.905497 0.094300 0.251415 S\n0.094503 0.905700 0.748585 S\n0.665269 0.090807 0.904312 S\n0.334731 0.909193 0.095688 S\n0.277791 0.357516 0.047565 S\n0.722209 0.642484 0.952435 S\n0.636538 0.733749 0.461657 S\n0.363462 0.266251 0.538343 S\n0.921809 0.339452 0.603650 S\n0.078191 0.660548 0.396350 S\n",
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{
"id": "mp-1190146",
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"structure_string": "Na4 Cd2 Ge4 S12\n1.0\n6.438674 3.722522 0.000000\n-6.438674 3.722522 0.000000\n0.000000 1.847713 11.598716\nNa Cd Ge S\n4 2 4 12\ndirect\n0.167077 0.765574 0.119659 Na\n0.765574 0.167077 0.619659 Na\n0.580300 0.557535 0.986453 Na\n0.557535 0.580300 0.486453 Na\n0.650309 0.152427 0.279258 Cd\n0.152427 0.650309 0.779258 Cd\n0.235719 0.186805 0.753792 Ge\n0.186805 0.235719 0.253792 Ge\n0.164720 0.889199 0.501375 Ge\n0.889199 0.164720 0.001375 Ge\n0.403948 0.031349 0.807307 S\n0.031349 0.403948 0.307307 S\n0.923919 0.610211 0.618112 S\n0.610211 0.923919 0.118112 S\n0.023281 0.890096 0.336540 S\n0.890096 0.023281 0.836540 S\n0.917604 0.475894 0.973701 S\n0.475894 0.917604 0.473701 S\n0.525414 0.416125 0.262530 S\n0.416125 0.525414 0.762530 S\n0.180311 0.179882 0.564702 S\n0.179882 0.180311 0.064702 S\n",
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{
"id": "mp-605821",
"created_at": "2022-09-04T14:44:14.062197Z",
"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.135325 0.000000 0.000000\n0.000000 12.853391 0.000000\n0.000000 0.000000 13.313190\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.886418 0.410603 Nd\n0.750000 0.387171 0.479974 Nd\n0.250000 0.612829 0.520026 Nd\n0.750000 0.844621 0.802417 Nd\n0.750000 0.386418 0.089397 Nd\n0.250000 0.155379 0.197583 Nd\n0.250000 0.344621 0.697583 Nd\n0.750000 0.112829 0.979974 Nd\n0.750000 0.113582 0.589397 Nd\n0.250000 0.613582 0.910603 Nd\n0.750000 0.655379 0.302417 Nd\n0.250000 0.887171 0.020026 Nd\n0.750000 0.641141 0.064618 Se\n0.250000 0.141141 0.435382 Se\n0.750000 0.858859 0.564618 Se\n0.250000 0.358859 0.935382 Se\n0.250000 0.435055 0.256963 Br\n0.750000 0.935055 0.243037 Br\n0.750000 0.564945 0.743037 Br\n0.250000 0.064945 0.756963 Br\n0.750000 0.934240 0.946131 N\n0.250000 0.434240 0.553869 N\n0.750000 0.225254 0.141706 N\n0.250000 0.774746 0.858294 N\n0.250000 0.065760 0.053869 N\n0.750000 0.274746 0.641706 N\n0.250000 0.725254 0.358294 N\n0.750000 0.565760 0.446131 N\n",
"nsites": 28,
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"formula_full": "Nd12 Se4 Br4 N8",
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},
{
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"created_at": "2022-09-04T14:47:43.140088Z",
"structure_string": "Cs6 Mg2 H10\n1.0\n-4.218357 4.218357 6.391250\n4.218357 -4.218357 6.391250\n4.218357 4.218357 -6.391250\nCs Mg H\n6 2 10\ndirect\n0.182428 0.682428 0.864856 Cs\n0.817572 0.317572 0.135144 Cs\n0.682428 0.817572 0.500000 Cs\n0.317572 0.182428 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.462579 0.962579 0.749259 H\n0.213319 0.713319 0.250741 H\n0.962579 0.213319 0.500000 H\n0.713319 0.462579 0.500000 H\n0.537421 0.037421 0.250741 H\n0.786681 0.286681 0.749259 H\n0.037421 0.786681 0.500000 H\n0.286681 0.537421 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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],
"chemical_system": "Cs-H-Mg",
"density": 3.1250167651452547,
"density_atomic": 0.0395676306771565,
"volume": 454.91730720161377,
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"formula_full": "Cs6 Mg2 H10",
"formula_reduced": "Cs3MgH5",
"formula_anonymous": "AB3C5",
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"updated_at": "2021-11-28T01:38:22.626000Z",
"spacegroup": 140
},
{
"id": "mp-1193579",
"created_at": "2022-09-04T14:40:38.215507Z",
"structure_string": "Ba4 Tm8 S16\n1.0\n4.007234 0.000000 0.000000\n0.000000 12.260183 0.000000\n0.000000 0.000000 14.403970\nBa Tm S\n4 8 16\ndirect\n0.250000 0.757161 0.338881 Ba\n0.250000 0.257161 0.161119 Ba\n0.750000 0.242839 0.661119 Ba\n0.750000 0.742839 0.838881 Ba\n0.250000 0.434025 0.390807 Tm\n0.250000 0.934025 0.109193 Tm\n0.750000 0.565975 0.609193 Tm\n0.750000 0.065975 0.890807 Tm\n0.250000 0.421555 0.898508 Tm\n0.250000 0.921555 0.601492 Tm\n0.750000 0.578445 0.101492 Tm\n0.750000 0.078445 0.398508 Tm\n0.250000 0.207032 0.840295 S\n0.250000 0.707032 0.659705 S\n0.750000 0.792968 0.159705 S\n0.750000 0.292968 0.340295 S\n0.250000 0.121776 0.522513 S\n0.250000 0.621776 0.977487 S\n0.750000 0.878224 0.477487 S\n0.750000 0.378224 0.022513 S\n0.250000 0.023051 0.283174 S\n0.250000 0.523051 0.216826 S\n0.750000 0.976949 0.716826 S\n0.750000 0.476949 0.783174 S\n0.250000 0.420036 0.575923 S\n0.250000 0.920036 0.924077 S\n0.750000 0.579964 0.424077 S\n0.750000 0.079964 0.075923 S\n",
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"elements": [
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],
"chemical_system": "Ba-S-Tm",
"density": 5.664093537421332,
"density_atomic": 0.039567095114269896,
"volume": 707.6587229650272,
"volume_molar": 15.220072999061566,
"formula_full": "Ba4 Tm8 S16",
"formula_reduced": "Ba(TmS2)2",
"formula_anonymous": "AB2C4",
"energy": -177.54670721,
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"updated_at": "2021-11-28T01:35:07.499000Z",
"spacegroup": 62
},
{
"id": "mp-510030",
"created_at": "2022-09-04T14:47:26.589317Z",
"structure_string": "Pb12 Cl8 O8\n1.0\n5.946074 0.000000 0.000000\n0.000000 9.815490 0.000000\n0.000000 0.000000 12.125103\nPb Cl O\n12 8 8\ndirect\n0.250000 0.078613 0.081185 Pb\n0.750000 0.921387 0.918815 Pb\n0.750000 0.578613 0.418815 Pb\n0.250000 0.421387 0.581185 Pb\n0.250000 0.364046 0.285025 Pb\n0.750000 0.635954 0.714975 Pb\n0.750000 0.864046 0.214975 Pb\n0.250000 0.135954 0.785025 Pb\n0.250000 0.793118 0.562644 Pb\n0.750000 0.206882 0.437356 Pb\n0.750000 0.293118 0.937356 Pb\n0.250000 0.706882 0.062644 Pb\n0.250000 0.085964 0.364028 Cl\n0.750000 0.914036 0.635972 Cl\n0.750000 0.585964 0.135972 Cl\n0.250000 0.414036 0.864028 Cl\n0.250000 0.808635 0.808455 Cl\n0.750000 0.191365 0.191545 Cl\n0.750000 0.308635 0.691545 Cl\n0.250000 0.691365 0.308455 Cl\n0.994783 0.386711 0.421194 O\n0.494783 0.613289 0.578806 O\n0.005217 0.886711 0.078806 O\n0.505217 0.113289 0.921194 O\n0.005217 0.613289 0.578806 O\n0.505217 0.386711 0.421194 O\n0.994783 0.113289 0.921194 O\n0.494783 0.886711 0.078806 O\n",
"nsites": 28,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 6.800214699530501,
"density_atomic": 0.039566742819456976,
"volume": 707.6650238247809,
"volume_molar": 15.220208515719941,
"formula_full": "Pb12 Cl8 O8",
"formula_reduced": "Pb3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy": -142.93706071999998,
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"total_magnetization": 1.97e-05,
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"updated_at": "2021-11-28T01:38:06.982000Z",
"spacegroup": 62
}
]
}