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{
"id": "mp-1218973",
"created_at": "2022-09-04T14:41:07.431987Z",
"structure_string": "Sm1 Zn1 Ag1 As2\n1.0\n2.149234 -3.722582 0.000000\n2.149234 3.722582 0.000000\n0.000000 0.000000 6.924138\nSm Zn Ag As\n1 1 1 2\ndirect\n0.000000 0.000000 0.985242 Sm\n0.666667 0.333333 0.375096 Zn\n0.333333 0.666667 0.636369 Ag\n0.333333 0.666667 0.244362 As\n0.666667 0.333333 0.758931 As\n",
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{
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"structure_string": "Sr2 Mg2 Cr2 P4 O16\n1.0\n5.659491 0.000000 0.000000\n-1.026370 6.770428 0.000000\n-1.985987 -3.497431 8.468462\nSr Mg Cr P O\n2 2 2 4 16\ndirect\n0.202562 0.747893 0.054569 Sr\n0.797438 0.252107 0.945431 Sr\n0.344293 0.743563 0.648435 Mg\n0.655707 0.256437 0.351565 Mg\n0.092506 0.295095 0.548462 Cr\n0.907494 0.704905 0.451538 Cr\n0.155635 0.188257 0.235185 P\n0.844365 0.811743 0.764815 P\n0.539444 0.724562 0.298256 P\n0.460556 0.275438 0.701744 P\n0.930579 0.665286 0.889962 O\n0.440537 0.264944 0.212764 O\n0.901364 0.042132 0.760165 O\n0.265455 0.420092 0.687791 O\n0.559463 0.735056 0.787236 O\n0.450312 0.155169 0.585728 O\n0.549688 0.844831 0.414272 O\n0.388922 0.129368 0.872776 O\n0.098636 0.957868 0.239835 O\n0.611078 0.870632 0.127224 O\n0.069421 0.334714 0.110038 O\n0.971596 0.188830 0.395242 O\n0.028404 0.811170 0.604758 O\n0.268156 0.575731 0.353199 O\n0.734545 0.579908 0.312209 O\n0.731844 0.424269 0.646801 O\n",
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"formula_full": "Sr2 Mg2 Cr2 P4 O16",
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"spacegroup": 2
},
{
"id": "mp-864654",
"created_at": "2022-09-04T14:40:54.620605Z",
"structure_string": "Zn2 Ni1 Rh1\n1.0\n0.000000 2.962065 2.962065\n2.962065 0.000000 2.962065\n2.962065 2.962065 0.000000\nZn Ni Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 51.97730397424725,
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"formula_full": "Zn2 Ni1 Rh1",
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"updated_at": "2021-11-28T01:35:23.032000Z",
"spacegroup": 225
},
{
"id": "mp-1201199",
"created_at": "2022-09-04T14:47:22.735587Z",
"structure_string": "Cs12 As4 P12 Se36\n1.0\n8.330119 0.000000 0.000000\n0.000000 13.695558 0.000000\n0.000000 4.079305 19.807942\nCs As P Se\n12 4 12 36\ndirect\n0.031999 0.301983 0.079530 Cs\n0.531999 0.198017 0.920470 Cs\n0.968001 0.698017 0.920470 Cs\n0.468001 0.801983 0.079530 Cs\n0.527204 0.082940 0.262608 Cs\n0.027204 0.417060 0.737392 Cs\n0.472796 0.917060 0.737392 Cs\n0.972796 0.582940 0.262608 Cs\n0.522148 0.311512 0.566706 Cs\n0.022148 0.188488 0.433294 Cs\n0.477852 0.688488 0.433294 Cs\n0.977852 0.811512 0.566706 Cs\n0.500208 0.439245 0.176680 As\n0.000208 0.060755 0.823320 As\n0.499792 0.560755 0.823320 As\n0.999792 0.939245 0.176680 As\n0.608799 0.346408 0.357962 P\n0.108799 0.153592 0.642038 P\n0.391201 0.653592 0.642038 P\n0.891201 0.846408 0.357962 P\n0.877545 0.068322 0.675729 P\n0.377545 0.431678 0.324271 P\n0.122455 0.931678 0.324271 P\n0.622455 0.568322 0.675729 P\n0.611733 0.455750 0.020137 P\n0.111733 0.044250 0.979863 P\n0.388267 0.544250 0.979863 P\n0.888267 0.955750 0.020137 P\n0.753998 0.436764 0.410404 Se\n0.253998 0.063236 0.589596 Se\n0.246002 0.563236 0.589596 Se\n0.746002 0.936764 0.410404 Se\n0.543117 0.199022 0.410780 Se\n0.043117 0.300978 0.589220 Se\n0.456883 0.800978 0.589220 Se\n0.956883 0.699022 0.410780 Se\n0.714951 0.344341 0.251756 Se\n0.214951 0.155659 0.748244 Se\n0.285049 0.655659 0.748244 Se\n0.785049 0.844341 0.251756 Se\n0.740901 0.045600 0.590684 Se\n0.240901 0.454400 0.409316 Se\n0.259099 0.954400 0.409316 Se\n0.759099 0.545600 0.590684 Se\n0.031859 0.070489 0.253661 Se\n0.531859 0.429511 0.746339 Se\n0.968141 0.929511 0.746339 Se\n0.468141 0.570489 0.253661 Se\n0.262594 0.342634 0.255627 Se\n0.762594 0.157366 0.744373 Se\n0.737406 0.657366 0.744373 Se\n0.237406 0.842634 0.255627 Se\n0.779195 0.044495 0.089934 Se\n0.279195 0.455505 0.910066 Se\n0.220805 0.955505 0.910066 Se\n0.720805 0.544495 0.089934 Se\n0.524643 0.312307 0.080145 Se\n0.024643 0.187693 0.919855 Se\n0.475357 0.687693 0.919855 Se\n0.975357 0.812307 0.080145 Se\n0.259495 0.055847 0.066309 Se\n0.759495 0.444153 0.933691 Se\n0.740505 0.944153 0.933691 Se\n0.240505 0.555847 0.066309 Se\n",
"nsites": 64,
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"elements": [
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"Se"
],
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"density": 3.7540274860695875,
"density_atomic": 0.028321071554338162,
"volume": 2259.801500702632,
"volume_molar": 21.26381676076639,
"formula_full": "Cs12 As4 P12 Se36",
"formula_reduced": "Cs3As(PSe3)3",
"formula_anonymous": "AB3C3D9",
"energy": -272.42235286,
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"updated_at": "2021-11-28T01:38:03.127000Z",
"spacegroup": 14
},
{
"id": "mp-1186488",
"created_at": "2022-09-04T14:45:15.307920Z",
"structure_string": "Pm3 Ag1\n1.0\n-2.385946 2.385946 5.153802\n2.385946 -2.385946 5.153802\n2.385946 2.385946 -5.153802\nPm Ag\n3 1\ndirect\n0.749999 0.250000 0.499999 Pm\n0.250000 0.749999 0.499999 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Ag\n",
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"volume": 117.35698445156284,
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"formula_full": "Pm3 Ag1",
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"spacegroup": 139
},
{
"id": "mp-1112481",
"created_at": "2022-09-04T14:39:19.384550Z",
"structure_string": "K2 La1 Ag1 Cl6\n1.0\n0.000000 5.492533 5.492533\n5.492533 0.000000 5.492533\n5.492533 5.492533 0.000000\nK La Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ag\n0.748732 0.251268 0.251268 Cl\n0.251268 0.251268 0.748732 Cl\n0.251268 0.748732 0.748732 Cl\n0.251268 0.748732 0.251268 Cl\n0.748732 0.251268 0.748732 Cl\n0.748732 0.748732 0.251268 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Cl"
],
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"density_atomic": 0.030175326618319315,
"volume": 331.39657861827556,
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"formula_full": "K2 La1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -42.56221394,
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"spacegroup": 225
},
{
"id": "mp-1227787",
"created_at": "2022-09-04T14:45:28.849504Z",
"structure_string": "Cd3 Fe2 Cu10 Sn5 Se20\n1.0\n0.000000 5.767395 20.630617\n4.124782 0.000000 20.630617\n4.124782 5.767395 0.000000\nCd Fe Cu Sn Se\n3 2 10 5 20\ndirect\n0.200042 0.000082 0.999918 Cd\n0.600193 0.399807 0.600193 Cd\n0.999918 0.799958 0.200042 Cd\n0.399904 0.200009 0.799991 Fe\n0.799991 0.600096 0.399904 Fe\n0.849901 0.650099 0.849901 Cu\n0.448184 0.251042 0.252001 Cu\n0.050229 0.849812 0.650003 Cu\n0.252001 0.048774 0.448184 Cu\n0.650003 0.449956 0.050229 Cu\n0.349901 0.150099 0.349901 Cu\n0.951226 0.747999 0.748958 Cu\n0.550044 0.349997 0.150188 Cu\n0.748958 0.551816 0.951226 Cu\n0.150188 0.949771 0.550044 Cu\n0.900221 0.698577 0.301423 Sn\n0.498617 0.300082 0.699918 Sn\n0.099962 0.900038 0.099962 Sn\n0.301423 0.099779 0.900221 Sn\n0.699918 0.501383 0.498617 Sn\n0.220221 0.285941 0.714059 Se\n0.620490 0.685834 0.314166 Se\n0.007227 0.090707 0.909293 Se\n0.406883 0.490808 0.509192 Se\n0.807019 0.890680 0.109320 Se\n0.109320 0.192981 0.807019 Se\n0.509192 0.593117 0.406883 Se\n0.909293 0.992773 0.007227 Se\n0.314166 0.379510 0.620490 Se\n0.714059 0.779779 0.220221 Se\n0.597132 0.603082 0.887820 Se\n0.997080 0.002920 0.486541 Se\n0.396918 0.402868 0.088034 Se\n0.766456 0.833351 0.697435 Se\n0.166649 0.233544 0.297242 Se\n0.088034 0.112180 0.396918 Se\n0.486541 0.513459 0.997080 Se\n0.887820 0.911966 0.597132 Se\n0.297242 0.302565 0.166649 Se\n0.697435 0.702758 0.766456 Se\n",
"nsites": 40,
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"formula_full": "Cd3 Fe2 Cu10 Sn5 Se20",
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{
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"created_at": "2022-09-04T14:43:20.564642Z",
"structure_string": "Re2 P2 Cl18\n1.0\n7.211337 0.000000 0.000000\n-0.781724 9.321449 0.000000\n-1.152380 -2.174383 9.561275\nRe P Cl\n2 2 18\ndirect\n0.608629 0.630268 0.667973 Re\n0.391371 0.369732 0.332027 Re\n0.051031 0.190368 0.779593 P\n0.948969 0.809632 0.220407 P\n0.371577 0.570783 0.222975 Cl\n0.628423 0.429217 0.777025 Cl\n0.421108 0.171904 0.442499 Cl\n0.578892 0.828096 0.557501 Cl\n0.079631 0.285024 0.245671 Cl\n0.920369 0.714976 0.754329 Cl\n0.515940 0.239676 0.141850 Cl\n0.484060 0.760324 0.858150 Cl\n0.294218 0.517507 0.545927 Cl\n0.705782 0.482493 0.454073 Cl\n0.838942 0.616366 0.111096 Cl\n0.161058 0.383634 0.888904 Cl\n0.946096 0.203110 0.591371 Cl\n0.053904 0.796890 0.408629 Cl\n0.246400 0.055431 0.767778 Cl\n0.753600 0.944569 0.232222 Cl\n0.850583 0.112966 0.871603 Cl\n0.149417 0.887034 0.128397 Cl\n",
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"formula_full": "Re2 P2 Cl18",
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"updated_at": "2021-11-28T01:36:16.503000Z",
"spacegroup": 2
},
{
"id": "mp-1064840",
"created_at": "2022-09-04T14:40:09.947621Z",
"structure_string": "Bi2 S2\n1.0\n2.804516 2.847108 0.000000\n-2.804516 2.847108 0.000000\n0.000000 1.658287 10.925230\nBi S\n2 2\ndirect\n0.810825 0.810825 0.342709 Bi\n0.189175 0.189175 0.657291 Bi\n0.266391 0.266391 0.385595 S\n0.733609 0.733609 0.614405 S\n",
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"formula_full": "Bi2 S2",
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{
"id": "mp-781828",
"created_at": "2022-09-04T14:44:24.773594Z",
"structure_string": "Ni2 H36 I20 N12\n1.0\n17.025015 0.000000 0.000000\n0.000000 9.323987 0.000000\n0.000000 5.808824 9.031249\nNi H I N\n2 36 20 12\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.914927 0.275689 0.742155 H\n0.507914 0.283708 0.902201 H\n0.145674 0.622458 0.395856 H\n0.859191 0.651309 0.389771 H\n0.923927 0.754553 0.259445 H\n0.460500 0.453563 0.777932 H\n0.556291 0.455648 0.784986 H\n0.056291 0.544352 0.715014 H\n0.960500 0.546437 0.722068 H\n0.094329 0.780050 0.377420 H\n0.915514 0.792300 0.390877 H\n0.007914 0.716292 0.597799 H\n0.354326 0.622458 0.895856 H\n0.414927 0.724311 0.757845 H\n0.640809 0.651309 0.889771 H\n0.576073 0.754553 0.759445 H\n0.415514 0.207700 0.109123 H\n0.594329 0.219950 0.122580 H\n0.405671 0.780050 0.877420 H\n0.584486 0.792300 0.890877 H\n0.423927 0.245447 0.240555 H\n0.359191 0.348691 0.110229 H\n0.585073 0.275689 0.242155 H\n0.645674 0.377542 0.104144 H\n0.992086 0.283708 0.402201 H\n0.084486 0.207700 0.609123 H\n0.905671 0.219950 0.622580 H\n0.039500 0.453563 0.277932 H\n0.943709 0.455648 0.284986 H\n0.443709 0.544352 0.215014 H\n0.539500 0.546437 0.222068 H\n0.076073 0.245447 0.740555 H\n0.140809 0.348691 0.610229 H\n0.854326 0.377542 0.604144 H\n0.492086 0.716292 0.097799 H\n0.085073 0.724311 0.257845 H\n0.642440 0.007633 0.989515 I\n0.293193 0.498272 0.649060 I\n0.332527 0.737812 0.343743 I\n0.793193 0.501728 0.850940 I\n0.526993 0.809526 0.430396 I\n0.180547 0.112376 0.025076 I\n0.680547 0.887624 0.474924 I\n0.026993 0.190474 0.069604 I\n0.167473 0.737812 0.843743 I\n0.142440 0.992367 0.510485 I\n0.857560 0.007633 0.489515 I\n0.832527 0.262188 0.156257 I\n0.973007 0.809526 0.930396 I\n0.319453 0.112376 0.525076 I\n0.819453 0.887624 0.974924 I\n0.473007 0.190474 0.569604 I\n0.206807 0.498272 0.149060 I\n0.667473 0.262188 0.656257 I\n0.706807 0.501728 0.350940 I\n0.357560 0.992367 0.010485 I\n0.091070 0.676468 0.368216 N\n0.915705 0.696414 0.371100 N\n0.507013 0.413592 0.849673 N\n0.007013 0.586408 0.650327 N\n0.408930 0.676468 0.868216 N\n0.584295 0.696414 0.871100 N\n0.415705 0.303586 0.128900 N\n0.591070 0.323532 0.131784 N\n0.992987 0.413592 0.349673 N\n0.492987 0.586408 0.150327 N\n0.084295 0.303586 0.628900 N\n0.908930 0.323532 0.631784 N\n",
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],
"chemical_system": "H-I-N-Ni",
"density": 3.312487326541995,
"density_atomic": 0.04882711464038548,
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"volume_molar": 12.333599485354428,
"formula_full": "Ni2 H36 I20 N12",
"formula_reduced": "NiH18(I5N3)2",
"formula_anonymous": "AB6C10D18",
"energy": -297.90964117,
"energy_per_atom": -4.255852016714286,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -285.99764117,
"band_gap": 0.2703,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.487000Z",
"spacegroup": 14
},
{
"id": "mp-1206080",
"created_at": "2022-09-04T14:44:29.306643Z",
"structure_string": "Zr2 Zn4 Ge2\n1.0\n-2.001446 2.001446 8.572971\n2.001446 -2.001446 8.572971\n2.001446 2.001446 -8.572971\nZr Zn Ge\n2 4 2\ndirect\n0.126104 0.126104 0.000000 Zr\n0.873896 0.873896 0.000000 Zr\n0.394735 0.394735 0.000000 Zn\n0.605265 0.605265 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-Zn-Zr",
"density": 7.124487054428694,
"density_atomic": 0.05823859468768952,
"volume": 137.36595195850495,
"volume_molar": 10.340463729068931,
"formula_full": "Zr2 Zn4 Ge2",
"formula_reduced": "ZrZn2Ge",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:44.970000Z",
"spacegroup": 139
},
{
"id": "mp-9579",
"created_at": "2022-09-04T14:46:07.165832Z",
"structure_string": "Al2 Tl2 Se4\n1.0\n-4.131432 4.131432 3.217552\n4.131432 -4.131432 3.217552\n4.131432 4.131432 -3.217552\nAl Tl Se\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.750000 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.343126 0.156874 0.500000 Se\n0.843126 0.343126 0.186253 Se\n0.656874 0.843126 0.500000 Se\n0.156874 0.656874 0.813747 Se\n",
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],
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"volume": 219.678110165848,
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"formula_full": "Al2 Tl2 Se4",
"formula_reduced": "AlTlSe2",
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"updated_at": "2021-11-28T01:37:22.295000Z",
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}
]
}