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{
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"results": [
{
"id": "mp-1227184",
"created_at": "2022-09-04T14:42:54.557702Z",
"structure_string": "Ca1 Nd3 Cr4 O16\n1.0\n7.423070 0.000000 0.000000\n0.000000 7.423070 0.000000\n0.000000 0.000000 6.404703\nCa Nd Cr O\n1 3 4 16\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.748315 Nd\n0.500000 0.000000 0.251685 Nd\n0.500000 0.000000 0.746509 Cr\n0.000000 0.500000 0.253491 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.320776 0.000000 0.921662 O\n0.818361 0.500000 0.419137 O\n0.000000 0.180890 0.668625 O\n0.500000 0.676834 0.159524 O\n0.000000 0.819110 0.668625 O\n0.500000 0.323166 0.159524 O\n0.679224 0.000000 0.921662 O\n0.181639 0.500000 0.419137 O\n0.180890 0.000000 0.331375 O\n0.676834 0.500000 0.840476 O\n0.500000 0.818361 0.580863 O\n0.000000 0.320776 0.078338 O\n0.500000 0.181639 0.580863 O\n0.000000 0.679224 0.078338 O\n0.819110 0.000000 0.331375 O\n0.323166 0.500000 0.840476 O\n",
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"formula_full": "Ca1 Nd3 Cr4 O16",
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{
"id": "mp-1179735",
"created_at": "2022-09-04T14:43:07.911880Z",
"structure_string": "Rh4 N12 Cl24 O4\n1.0\n6.910900 0.000000 0.000000\n0.000000 11.803874 0.000000\n0.000000 0.000000 13.667397\nRh N Cl O\n4 12 24 4\ndirect\n0.250000 0.730334 0.595415 Rh\n0.250000 0.230334 0.904585 Rh\n0.750000 0.269666 0.404585 Rh\n0.750000 0.769666 0.095415 Rh\n0.250000 0.973205 0.031997 N\n0.250000 0.473205 0.468003 N\n0.750000 0.026795 0.968003 N\n0.750000 0.526795 0.531997 N\n0.250000 0.501705 0.797159 N\n0.250000 0.001705 0.702841 N\n0.750000 0.498295 0.202841 N\n0.750000 0.998295 0.297159 N\n0.250000 0.607770 0.129501 N\n0.250000 0.107770 0.370499 N\n0.750000 0.392230 0.870499 N\n0.750000 0.892230 0.629501 N\n0.250000 0.873967 0.741952 Cl\n0.250000 0.373967 0.758048 Cl\n0.750000 0.126033 0.258048 Cl\n0.750000 0.626033 0.241952 Cl\n0.250000 0.604737 0.455345 Cl\n0.250000 0.104737 0.044655 Cl\n0.750000 0.395263 0.544655 Cl\n0.750000 0.895263 0.955345 Cl\n0.012821 0.627455 0.673270 Cl\n0.487179 0.127455 0.826730 Cl\n0.512821 0.372545 0.326730 Cl\n0.987179 0.872545 0.173270 Cl\n0.987179 0.372545 0.326730 Cl\n0.512821 0.872545 0.173270 Cl\n0.487179 0.627455 0.673270 Cl\n0.012821 0.127455 0.826730 Cl\n0.012717 0.842040 0.514444 Cl\n0.487283 0.342040 0.985556 Cl\n0.512717 0.157960 0.485556 Cl\n0.987283 0.657960 0.014444 Cl\n0.987283 0.157960 0.485556 Cl\n0.512717 0.657960 0.014444 Cl\n0.487283 0.842040 0.514444 Cl\n0.012717 0.342040 0.985556 Cl\n0.250000 0.013081 0.354929 O\n0.250000 0.513081 0.145071 O\n0.750000 0.986919 0.645071 O\n0.750000 0.486919 0.854929 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Rh",
"density": 2.2259784508624447,
"density_atomic": 0.03946459888422428,
"volume": 1114.9232791920942,
"volume_molar": 15.259602099762663,
"formula_full": "Rh4 N12 Cl24 O4",
"formula_reduced": "RhN3Cl6O",
"formula_anonymous": "ABC3D6",
"energy": -188.19464396,
"energy_per_atom": -4.277150999090909,
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"updated_at": "2021-11-28T01:36:00.193000Z",
"spacegroup": 62
},
{
"id": "mp-765470",
"created_at": "2022-09-04T14:42:56.609959Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000054 0.000012 5.287629\n7.104609 -0.000083 0.000072\n-0.000097 8.246603 0.000019\nLi Mn P O\n4 4 4 16\ndirect\n0.217586 0.247267 0.553950 Li\n0.717587 0.252731 0.053956 Li\n0.217580 0.747276 0.946042 Li\n0.717587 0.752742 0.446048 Li\n0.236355 0.523335 0.256646 Mn\n0.736372 0.476642 0.743338 Mn\n0.736209 0.976684 0.756643 Mn\n0.236340 0.023283 0.243397 Mn\n0.723126 0.213693 0.406743 P\n0.223121 0.286289 0.906753 P\n0.723126 0.713713 0.093244 P\n0.223109 0.786307 0.593255 P\n0.687382 0.029792 0.502899 O\n0.187378 0.470216 0.002889 O\n0.687374 0.529795 0.997102 O\n0.187383 0.970216 0.497108 O\n0.451765 0.277444 0.347188 O\n0.951765 0.222531 0.847189 O\n0.451767 0.777474 0.152809 O\n0.951755 0.722564 0.652814 O\n0.890400 0.184983 0.252913 O\n0.390399 0.314978 0.752914 O\n0.890398 0.685028 0.247083 O\n0.390375 0.815007 0.747088 O\n0.854452 0.363618 0.514105 O\n0.354434 0.136380 0.014131 O\n0.854427 0.863624 0.985867 O\n0.354446 0.636389 0.485887 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.36293515883953,
"density_atomic": 0.09038196649498209,
"volume": 309.79631320098053,
"volume_molar": 6.662989303661968,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.18606008,
"energy_per_atom": -7.756645002857143,
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"band_gap": 3.3549,
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"updated_at": "2021-11-28T01:36:00.166000Z",
"spacegroup": 33
},
{
"id": "mp-1037039",
"created_at": "2022-09-04T14:43:02.325100Z",
"structure_string": "Mg30 Fe1 Co1 O32\n1.0\n8.534716 0.000000 0.000000\n0.000000 8.534716 0.000000\n0.000000 0.000000 8.496719\nMg Fe Co O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250512 0.250512 0.000000 Mg\n0.749488 0.250512 0.000000 Mg\n0.250512 0.749488 0.000000 Mg\n0.749488 0.749488 0.000000 Mg\n0.250033 0.250033 0.500000 Mg\n0.749967 0.250033 0.500000 Mg\n0.250033 0.749967 0.500000 Mg\n0.749967 0.749967 0.500000 Mg\n0.251319 0.000000 0.249956 Mg\n0.748681 0.000000 0.249956 Mg\n0.250160 0.500000 0.249122 Mg\n0.749840 0.500000 0.249122 Mg\n0.251319 0.000000 0.750044 Mg\n0.748681 0.000000 0.750044 Mg\n0.250160 0.500000 0.750878 Mg\n0.749840 0.500000 0.750878 Mg\n0.000000 0.251319 0.249956 Mg\n0.500000 0.250160 0.249122 Mg\n0.000000 0.748681 0.249956 Mg\n0.500000 0.749840 0.249122 Mg\n0.000000 0.251319 0.750044 Mg\n0.500000 0.250160 0.750878 Mg\n0.000000 0.748681 0.750044 Mg\n0.500000 0.749840 0.750878 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.250742 O\n0.500000 0.000000 0.251202 O\n0.000000 0.500000 0.251202 O\n0.500000 0.500000 0.250643 O\n0.000000 0.000000 0.749258 O\n0.500000 0.000000 0.748798 O\n0.000000 0.500000 0.748798 O\n0.500000 0.500000 0.749357 O\n0.249930 0.249930 0.249981 O\n0.750070 0.249930 0.249981 O\n0.249930 0.750070 0.249981 O\n0.750070 0.750070 0.249981 O\n0.249930 0.249930 0.750019 O\n0.750070 0.249930 0.750019 O\n0.249930 0.750070 0.750019 O\n0.750070 0.750070 0.750019 O\n0.256129 0.000000 0.000000 O\n0.743871 0.000000 0.000000 O\n0.247540 0.500000 0.000000 O\n0.752460 0.500000 0.000000 O\n0.249627 0.000000 0.500000 O\n0.750373 0.000000 0.500000 O\n0.250241 0.500000 0.500000 O\n0.749759 0.500000 0.500000 O\n0.000000 0.256129 0.000000 O\n0.500000 0.247540 0.000000 O\n0.000000 0.743871 0.000000 O\n0.500000 0.752460 0.000000 O\n0.000000 0.249627 0.500000 O\n0.500000 0.250241 0.500000 O\n0.000000 0.750373 0.500000 O\n0.500000 0.749759 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 3.6378956310083033,
"density_atomic": 0.1034071502956792,
"volume": 618.9127136469807,
"volume_molar": 5.823717937087017,
"formula_full": "Mg30 Fe1 Co1 O32",
"formula_reduced": "Mg30FeCoO32",
"formula_anonymous": "ABC30D32",
"energy": -409.70309799,
"energy_per_atom": -6.40161090609375,
"energy_above_hull": null,
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"energy_uncorrected": -383.82509799,
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"updated_at": "2021-11-28T01:36:17.251000Z",
"spacegroup": 123
},
{
"id": "mp-768649",
"created_at": "2022-09-04T14:43:01.893340Z",
"structure_string": "Li16 Mn4 Cr4 O24\n1.0\n4.323127 2.522549 0.000000\n-4.323127 2.522549 0.000000\n0.000000 1.887069 19.199128\nLi Mn Cr O\n16 4 4 24\ndirect\n0.499605 0.749697 0.124985 Li\n0.376640 0.623360 0.500000 Li\n0.408669 0.338226 0.374956 Li\n0.001042 0.250463 0.624825 Li\n0.872328 0.127672 0.000000 Li\n0.749537 0.998958 0.375175 Li\n0.902715 0.830496 0.874726 Li\n0.250303 0.500395 0.875015 Li\n0.335856 0.909267 0.624605 Li\n0.169504 0.097285 0.125274 Li\n0.830756 0.402932 0.124689 Li\n0.661774 0.591331 0.625044 Li\n0.090733 0.664144 0.375395 Li\n0.127886 0.372917 0.250052 Li\n0.597068 0.169244 0.875311 Li\n0.627083 0.872114 0.749948 Li\n0.457654 0.042624 0.250065 Mn\n0.957376 0.542346 0.749935 Mn\n0.707521 0.292479 0.500000 Mn\n0.542410 0.457590 0.000000 Mn\n0.796451 0.704572 0.249995 Cr\n0.295428 0.203549 0.750005 Cr\n0.204006 0.795994 0.000000 Cr\n0.045342 0.954658 0.500000 Cr\n0.463816 0.714907 0.307048 O\n0.784980 0.035024 0.193097 O\n0.964976 0.215020 0.806903 O\n0.360552 0.252456 0.556554 O\n0.497193 0.389058 0.193375 O\n0.285093 0.536184 0.692952 O\n0.393500 0.004613 0.444316 O\n0.857191 0.745445 0.055778 O\n0.997310 0.888694 0.693187 O\n0.747544 0.639448 0.443446 O\n0.745168 0.357192 0.305707 O\n0.888982 0.497128 0.943400 O\n0.111306 0.002690 0.306813 O\n0.254555 0.142809 0.944222 O\n0.245494 0.856926 0.805769 O\n0.995387 0.606500 0.555684 O\n0.143074 0.754506 0.194231 O\n0.610942 0.502807 0.806625 O\n0.714020 0.964867 0.556987 O\n0.502872 0.111018 0.056600 O\n0.642808 0.254832 0.694293 O\n0.035133 0.285980 0.443013 O\n0.214747 0.464330 0.056935 O\n0.535670 0.785253 0.943065 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6592940490433756,
"density_atomic": 0.11462837417253187,
"volume": 418.7444892811027,
"volume_molar": 5.253621368593984,
"formula_full": "Li16 Mn4 Cr4 O24",
"formula_reduced": "Li4MnCrO6",
"formula_anonymous": "ABC4D6",
"energy": -330.88592078,
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"updated_at": "2021-11-28T01:36:08.297000Z",
"spacegroup": 5
},
{
"id": "mp-1219314",
"created_at": "2022-09-04T14:43:01.933686Z",
"structure_string": "Sm2 Fe5 Co12 C1\n1.0\n-4.276890 2.481139 4.085299\n0.000000 -4.903200 4.050066\n4.276890 2.481139 4.085299\nSm Fe Co C\n2 5 12 1\ndirect\n0.657457 0.641991 0.657457 Sm\n0.342543 0.358009 0.342543 Sm\n0.904180 0.902736 0.904180 Fe\n0.095820 0.097264 0.095820 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.346471 0.855636 0.346471 Co\n0.854376 0.347903 0.341379 Co\n0.341379 0.347903 0.854376 Co\n0.653529 0.144364 0.653529 Co\n0.145624 0.652097 0.658621 Co\n0.658621 0.652097 0.145624 Co\n0.717640 0.000000 0.282360 Co\n0.999832 0.282696 0.717961 Co\n0.282039 0.717304 0.000168 Co\n0.000168 0.717304 0.282039 Co\n0.717961 0.282696 0.999832 Co\n0.282360 0.000000 0.717640 Co\n0.500000 0.000000 0.500000 C\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Fe",
"Co",
"C"
],
"chemical_system": "C-Co-Fe-Sm",
"density": 8.384487315376441,
"density_atomic": 0.07773144873733463,
"volume": 257.296117914678,
"volume_molar": 7.747367195418743,
"formula_full": "Sm2 Fe5 Co12 C1",
"formula_reduced": "Sm2Fe5Co12C",
"formula_anonymous": "AB2C5D12",
"energy": -147.43095584,
"energy_per_atom": -7.371547791999999,
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"updated_at": "2021-11-28T01:36:00.524000Z",
"spacegroup": 12
},
{
"id": "mp-1653341",
"created_at": "2022-09-04T14:42:54.570434Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.095443 -0.021448 -0.793337\n-0.285093 6.635903 7.132479\n0.889978 -6.287149 5.884384\nLi Mn Co O\n14 8 2 24\ndirect\n0.500024 0.499999 0.333580 Li\n0.499978 0.999985 0.830446 Li\n0.244809 0.241320 0.830431 Li\n0.260674 0.740737 0.335447 Li\n0.755222 0.758668 0.830553 Li\n0.739357 0.259230 0.335493 Li\n0.758077 0.253982 0.996191 Li\n0.763286 0.753385 0.500481 Li\n0.750440 0.748390 0.171069 Li\n0.758430 0.252056 0.667064 Li\n0.249462 0.251636 0.171004 Li\n0.241524 0.747890 0.667129 Li\n0.242086 0.746104 0.996230 Li\n0.236731 0.246535 0.500345 Li\n0.000006 0.499986 0.500583 Mn\n0.000022 0.000029 0.996914 Mn\n0.000033 0.500026 0.166440 Mn\n0.999876 0.999947 0.666292 Mn\n0.500032 0.499975 0.663398 Mn\n0.499996 0.000056 0.161700 Mn\n0.500029 0.500020 0.002980 Mn\n0.499859 0.999913 0.502595 Mn\n0.999973 0.000016 0.336217 Co\n0.000025 0.500003 0.833792 Co\n0.898066 0.615507 0.332954 O\n0.893231 0.113340 0.835559 O\n0.101972 0.384512 0.332935 O\n0.106726 0.886648 0.835591 O\n0.357526 0.606422 0.833422 O\n0.388069 0.114253 0.328295 O\n0.642505 0.393582 0.833422 O\n0.611870 0.885835 0.328324 O\n0.893679 0.616179 0.001163 O\n0.886669 0.119782 0.512450 O\n0.893892 0.614803 0.667217 O\n0.849997 0.109741 0.154903 O\n0.106386 0.383865 0.001170 O\n0.113112 0.880094 0.512458 O\n0.106150 0.385169 0.667212 O\n0.150123 0.890402 0.154922 O\n0.349324 0.111372 0.010573 O\n0.349754 0.608120 0.507697 O\n0.350409 0.608590 0.158792 O\n0.350163 0.110796 0.658704 O\n0.649637 0.391480 0.158741 O\n0.649708 0.889057 0.658811 O\n0.650758 0.888705 0.010657 O\n0.650320 0.391857 0.507651 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.00535365390563,
"density_atomic": 0.11148432670025596,
"volume": 430.5537955039719,
"volume_molar": 5.401782419327446,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.73786194,
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"updated_at": "2021-11-28T01:35:55.339000Z",
"spacegroup": 3
},
{
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