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{
"id": "mp-1541",
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"structure_string": "Be1 Se1\n1.0\n0.000000 2.591880 2.591880\n2.591880 0.000000 2.591880\n2.591880 2.591880 0.000000\nBe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Se\n",
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{
"id": "mp-1404518",
"created_at": "2022-09-04T14:40:56.144832Z",
"structure_string": "Mg8 Si6\n1.0\n6.424153 0.000000 0.000000\n-1.362455 6.489612 0.000000\n-1.288074 -3.355232 6.675724\nMg Si\n8 6\ndirect\n0.514608 0.375579 0.455359 Mg\n0.077112 0.014304 0.141492 Mg\n0.196233 0.587426 0.010692 Mg\n0.486877 0.808706 0.515885 Mg\n0.950431 0.111111 0.475855 Mg\n0.574720 0.940803 0.103917 Mg\n0.719518 0.593365 0.017825 Mg\n0.257786 0.332784 0.767667 Mg\n0.884472 0.708667 0.432103 Si\n0.830405 0.474918 0.759669 Si\n0.384451 0.940897 0.749999 Si\n0.465680 0.232137 0.183084 Si\n0.121853 0.551350 0.349223 Si\n0.785814 0.077965 0.787239 Si\n",
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"elements": [
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"density": 2.165541481473815,
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"volume": 278.3126719094239,
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"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
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},
{
"id": "mp-1221030",
"created_at": "2022-09-04T14:41:00.152165Z",
"structure_string": "Ni32 Sn24\n1.0\n5.213783 0.000000 0.000000\n0.000000 7.066098 0.000000\n0.000000 0.042638 24.578161\nNi Sn\n32 24\ndirect\n0.247381 0.742396 0.208316 Ni\n0.245115 0.738750 0.541344 Ni\n0.245453 0.739719 0.874872 Ni\n0.751565 0.242552 0.291940 Ni\n0.752128 0.233579 0.625243 Ni\n0.752572 0.233025 0.959135 Ni\n0.745745 0.261049 0.126597 Ni\n0.744379 0.260824 0.456227 Ni\n0.743261 0.264732 0.791438 Ni\n0.251984 0.758353 0.041591 Ni\n0.253040 0.759389 0.375143 Ni\n0.252536 0.759582 0.708241 Ni\n0.254255 0.261049 0.126597 Ni\n0.255621 0.260824 0.456227 Ni\n0.256739 0.264732 0.791438 Ni\n0.748016 0.758353 0.041591 Ni\n0.746960 0.759389 0.375143 Ni\n0.747464 0.759582 0.708241 Ni\n0.752619 0.742396 0.208316 Ni\n0.754885 0.738750 0.541344 Ni\n0.754547 0.739719 0.874872 Ni\n0.248435 0.242552 0.291940 Ni\n0.247872 0.233579 0.625243 Ni\n0.247428 0.233025 0.959135 Ni\n0.000000 0.904633 0.623030 Ni\n0.000000 0.904338 0.957006 Ni\n0.500000 0.588811 0.123758 Ni\n0.500000 0.587303 0.459392 Ni\n0.500000 0.590412 0.791349 Ni\n0.500000 0.086840 0.042839 Ni\n0.500000 0.086604 0.374266 Ni\n0.500000 0.086811 0.708737 Ni\n0.000000 0.091527 0.049141 Sn\n0.000000 0.083069 0.375379 Sn\n0.000000 0.092010 0.714597 Sn\n0.000000 0.584901 0.123981 Sn\n0.000000 0.585690 0.456246 Sn\n0.000000 0.588389 0.789859 Sn\n0.500000 0.901754 0.286432 Sn\n0.500000 0.898420 0.619545 Sn\n0.500000 0.898500 0.953541 Sn\n0.500000 0.406110 0.213586 Sn\n0.500000 0.398905 0.546695 Sn\n0.500000 0.401723 0.880411 Sn\n0.000000 0.085069 0.208744 Sn\n0.000000 0.096904 0.535128 Sn\n0.000000 0.097615 0.869535 Sn\n0.000000 0.583684 0.292534 Sn\n0.000000 0.552429 0.625828 Sn\n0.000000 0.551701 0.958940 Sn\n0.500000 0.940888 0.136558 Sn\n0.500000 0.940589 0.468348 Sn\n0.500000 0.942632 0.803020 Sn\n0.500000 0.437381 0.030931 Sn\n0.500000 0.441892 0.364675 Sn\n0.500000 0.438566 0.697793 Sn\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn",
"density": 8.669094307797858,
"density_atomic": 0.061845205107771285,
"volume": 905.4865272483866,
"volume_molar": 9.737441648881,
"formula_full": "Ni32 Sn24",
"formula_reduced": "Ni4Sn3",
"formula_anonymous": "A3B4",
"energy": -295.6696407,
"energy_per_atom": -5.2798150125,
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"spacegroup": 6
},
{
"id": "mp-1184287",
"created_at": "2022-09-04T14:40:55.945180Z",
"structure_string": "Fe3 H1\n1.0\n-1.740288 1.740288 3.179329\n1.740288 -1.740288 3.179329\n1.740288 1.740288 -3.179329\nFe H\n3 1\ndirect\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 H\n",
"nsites": 4,
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"elements": [
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"H"
],
"chemical_system": "Fe-H",
"density": 7.266444300351986,
"density_atomic": 0.10385377261495912,
"volume": 38.515692779212905,
"volume_molar": 5.798673084633393,
"formula_full": "Fe3 H1",
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"formula_anonymous": "AB3",
"energy": -26.52859988,
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"updated_at": "2021-11-28T01:35:00.234000Z",
"spacegroup": 139
},
{
"id": "mp-32635",
"created_at": "2022-09-04T14:41:05.961081Z",
"structure_string": "Sr24 P16\n1.0\n-4.688858 4.688858 14.023294\n4.688858 -4.688858 14.023294\n4.688858 4.688858 -14.023294\nSr P\n24 16\ndirect\n0.694910 0.823120 0.739646 Sr\n0.378034 0.627577 0.134101 Sr\n0.256524 0.622423 0.250457 Sr\n0.493476 0.243934 0.865899 Sr\n0.371966 0.006066 0.749543 Sr\n0.083474 0.955263 0.260354 Sr\n0.055090 0.294737 0.628210 Sr\n0.065324 0.150671 0.754789 Sr\n0.689464 0.934676 0.085346 Sr\n0.666526 0.426880 0.371790 Sr\n0.573120 0.944910 0.239646 Sr\n0.849329 0.604118 0.914654 Sr\n0.705263 0.333474 0.760354 Sr\n0.395882 0.310536 0.245211 Sr\n0.377577 0.628034 0.634101 Sr\n0.372423 0.506524 0.750457 Sr\n0.044737 0.305090 0.128210 Sr\n0.993934 0.743476 0.365899 Sr\n0.900671 0.315324 0.254789 Sr\n0.176880 0.916526 0.871790 Sr\n0.060536 0.645882 0.745211 Sr\n0.756066 0.621966 0.249543 Sr\n0.684676 0.939464 0.585346 Sr\n0.354118 0.099329 0.414654 Sr\n0.413761 0.913761 0.500000 P\n0.996067 0.625000 0.871067 P\n0.336239 0.336239 0.000000 P\n0.026626 0.935257 0.386978 P\n0.548279 0.639647 0.613022 P\n0.753933 0.125000 0.128933 P\n0.360353 0.973374 0.908631 P\n0.375000 0.246067 0.371067 P\n0.663761 0.663761 0.000000 P\n0.064743 0.451721 0.091369 P\n0.875000 0.003933 0.628933 P\n0.086239 0.586239 0.500000 P\n0.685257 0.276626 0.886978 P\n0.723374 0.610353 0.408631 P\n0.201721 0.314743 0.591369 P\n0.389647 0.798279 0.113022 P\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "P-Sr",
"density": 3.498814952203101,
"density_atomic": 0.03243514171586926,
"volume": 1233.2303139107157,
"volume_molar": 18.566716349673293,
"formula_full": "Sr24 P16",
"formula_reduced": "Sr3P2",
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"energy": -168.81479675000003,
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"spacegroup": 122
},
{
"id": "mp-542915",
"created_at": "2022-09-04T14:41:05.364612Z",
"structure_string": "Ti1 Al3\n1.0\n-1.921983 1.921983 4.300995\n1.921983 -1.921983 4.300995\n1.921983 1.921983 -4.300995\nTi Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.365705500249346,
"density_atomic": 0.06294075937276529,
"volume": 63.55182301360691,
"volume_molar": 9.567950593563706,
"formula_full": "Ti1 Al3",
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"energy": -20.72238103,
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{
"id": "mp-581595",
"created_at": "2022-09-04T14:41:05.966086Z",
"structure_string": "Pu26 Zn116\n1.0\n14.470729 0.000000 0.000000\n-7.235365 12.532020 0.000000\n0.000000 0.000000 13.964823\nPu Zn\n26 116\ndirect\n0.409540 0.204770 0.552779 Pu\n0.458429 0.541571 0.750000 Pu\n0.874609 0.749219 0.250000 Pu\n0.083143 0.541571 0.750000 Pu\n0.795230 0.590460 0.947221 Pu\n0.795230 0.204770 0.552779 Pu\n0.458429 0.916857 0.750000 Pu\n0.795230 0.204770 0.947221 Pu\n0.795230 0.590460 0.552779 Pu\n0.916857 0.458429 0.250000 Pu\n0.125391 0.874609 0.750000 Pu\n0.874609 0.125391 0.250000 Pu\n0.590460 0.795230 0.052779 Pu\n0.204770 0.409540 0.052779 Pu\n0.590460 0.795230 0.447221 Pu\n0.204770 0.795230 0.447221 Pu\n0.000000 0.000000 0.000000 Pu\n0.541571 0.083143 0.250000 Pu\n0.250781 0.125391 0.250000 Pu\n0.749219 0.874609 0.750000 Pu\n0.204770 0.409540 0.447221 Pu\n0.409540 0.204770 0.947221 Pu\n0.125391 0.250781 0.750000 Pu\n0.000000 0.000000 0.500000 Pu\n0.204770 0.795230 0.052779 Pu\n0.541571 0.458429 0.250000 Pu\n0.471469 0.235735 0.158588 Zn\n1.000000 0.200443 0.000000 Zn\n0.634865 0.964330 0.602081 Zn\n0.365135 0.329464 0.397919 Zn\n0.601373 0.398627 0.051214 Zn\n0.634865 0.670536 0.897919 Zn\n0.964330 0.634865 0.102081 Zn\n0.202745 0.601373 0.948786 Zn\n0.095081 0.904919 0.344325 Zn\n0.564131 0.128262 0.643623 Zn\n0.809838 0.904919 0.344325 Zn\n0.730761 0.269239 0.750000 Zn\n0.435869 0.871738 0.356377 Zn\n0.329464 0.365135 0.897919 Zn\n0.035670 0.670536 0.897919 Zn\n0.528531 0.764265 0.841412 Zn\n0.799557 0.799557 0.000000 Zn\n0.365135 0.035670 0.397919 Zn\n0.904919 0.809838 0.655675 Zn\n0.916032 0.635383 0.750000 Zn\n0.200443 0.200443 0.500000 Zn\n0.000000 0.000000 0.750000 Zn\n0.670536 0.035670 0.102081 Zn\n0.601373 0.398627 0.448786 Zn\n0.235735 0.471469 0.841412 Zn\n0.764265 0.528531 0.341412 Zn\n0.764265 0.528531 0.158588 Zn\n0.964330 0.329464 0.102081 Zn\n0.280649 0.916032 0.250000 Zn\n0.471469 0.235735 0.341412 Zn\n0.035670 0.365135 0.602081 Zn\n0.333333 0.666667 0.750000 Zn\n0.904919 0.809838 0.844325 Zn\n0.035670 0.365135 0.897919 Zn\n0.799557 0.000000 0.000000 Zn\n0.670536 0.035670 0.397919 Zn\n0.365135 0.035670 0.102081 Zn\n0.364617 0.083968 0.750000 Zn\n0.916032 0.280649 0.750000 Zn\n0.000000 0.799557 0.000000 Zn\n0.435869 0.564131 0.143623 Zn\n0.128262 0.564131 0.356377 Zn\n0.719351 0.083968 0.750000 Zn\n0.095081 0.190162 0.155675 Zn\n0.035670 0.670536 0.602081 Zn\n0.329464 0.365135 0.602081 Zn\n0.564131 0.128262 0.856377 Zn\n0.634865 0.670536 0.602081 Zn\n0.365135 0.329464 0.102081 Zn\n0.435869 0.564131 0.356377 Zn\n0.500000 0.000000 0.500000 Zn\n0.601373 0.202745 0.051214 Zn\n0.797255 0.398627 0.448786 Zn\n0.730761 0.461523 0.750000 Zn\n0.398627 0.797255 0.948786 Zn\n0.666667 0.333333 0.903818 Zn\n0.670536 0.634865 0.102081 Zn\n0.764265 0.235735 0.158588 Zn\n0.280649 0.364617 0.250000 Zn\n0.398627 0.601373 0.551214 Zn\n0.000000 0.000000 0.250000 Zn\n0.202745 0.601373 0.551214 Zn\n0.764265 0.235735 0.341412 Zn\n0.809838 0.904919 0.155675 Zn\n0.329464 0.964330 0.897919 Zn\n0.871738 0.435869 0.856377 Zn\n0.128262 0.564131 0.143623 Zn\n0.964330 0.329464 0.397919 Zn\n0.635383 0.719351 0.250000 Zn\n0.564131 0.435869 0.856377 Zn\n0.904919 0.095081 0.655675 Zn\n0.799557 0.799557 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.190162 0.095081 0.655675 Zn\n0.200443 0.200443 0.000000 Zn\n0.200443 0.000000 0.500000 Zn\n0.083968 0.364617 0.250000 Zn\n0.670536 0.634865 0.397919 Zn\n0.528531 0.764265 0.658588 Zn\n0.797255 0.398627 0.051214 Zn\n1.000000 0.200443 0.500000 Zn\n0.601373 0.202745 0.448786 Zn\n0.235735 0.764265 0.841412 Zn\n0.666667 0.333333 0.250000 Zn\n0.435869 0.871738 0.143623 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.235735 0.764265 0.658588 Zn\n0.333333 0.666667 0.403818 Zn\n0.200443 0.000000 0.000000 Zn\n0.083968 0.719351 0.250000 Zn\n0.000000 0.799557 0.500000 Zn\n0.634865 0.964330 0.897919 Zn\n0.500000 0.500000 0.500000 Zn\n0.190162 0.095081 0.844325 Zn\n0.538477 0.269239 0.750000 Zn\n0.095081 0.904919 0.155675 Zn\n0.719351 0.635383 0.750000 Zn\n0.564131 0.435869 0.643623 Zn\n0.364617 0.280649 0.750000 Zn\n0.269239 0.730761 0.250000 Zn\n0.964330 0.634865 0.397919 Zn\n0.333333 0.666667 0.096182 Zn\n0.269239 0.538477 0.250000 Zn\n0.799557 0.000000 0.500000 Zn\n0.635383 0.916032 0.250000 Zn\n0.500000 0.000000 0.000000 Zn\n0.871738 0.435869 0.643623 Zn\n0.329464 0.964330 0.602081 Zn\n0.095081 0.190162 0.344325 Zn\n0.398627 0.601373 0.948786 Zn\n0.904919 0.095081 0.844325 Zn\n0.235735 0.471469 0.658588 Zn\n0.666667 0.333333 0.596182 Zn\n0.398627 0.797255 0.551214 Zn\n0.461523 0.730761 0.250000 Zn\n",
"nsites": 142,
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"elements": [
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],
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"density": 9.134784490121662,
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"volume": 2532.485253611282,
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"formula_full": "Pu26 Zn116",
"formula_reduced": "Pu13Zn58",
"formula_anonymous": "A13B58",
"energy": -540.28431979,
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"spacegroup": 194
},
{
"id": "mp-1186446",
"created_at": "2022-09-04T14:41:06.312676Z",
"structure_string": "Pb2 C2\n1.0\n1.886925 -3.268251 0.000000\n1.886925 3.268251 0.000000\n0.000000 0.000000 6.176418\nPb C\n2 2\ndirect\n0.666667 0.333333 0.875393 Pb\n0.333333 0.666667 0.375393 Pb\n0.666667 0.333333 0.499607 C\n0.333333 0.666667 0.999607 C\n",
"nsites": 4,
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"spacegroup": 186
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{
"id": "mp-1096",
"created_at": "2022-09-04T14:41:01.368546Z",
"structure_string": "Ce1 S1\n1.0\n0.000000 2.841290 2.841290\n2.841290 0.000000 2.841290\n2.841290 2.841290 0.000000\nCe S\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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],
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"volume": 45.875064104557374,
"volume_molar": 13.813304670583392,
"formula_full": "Ce1 S1",
"formula_reduced": "CeS",
"formula_anonymous": "AB",
"energy": -14.66408828,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.266000Z",
"spacegroup": 225
},
{
"id": "mp-1102409",
"created_at": "2022-09-04T14:41:06.239996Z",
"structure_string": "Er4 Mn8\n1.0\n-4.464448 -2.674244 0.012438\n-4.464448 2.674244 0.012438\n-0.033635 0.000000 -8.517894\nEr Mn\n4 8\ndirect\n0.668270 0.668270 0.937382 Er\n0.331730 0.331730 0.062618 Er\n0.331862 0.331862 0.437225 Er\n0.668138 0.668138 0.562775 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.184473 0.184473 0.750420 Mn\n0.815527 0.815527 0.249580 Mn\n0.320979 0.831400 0.249822 Mn\n0.831400 0.320979 0.249822 Mn\n0.679021 0.168600 0.750178 Mn\n0.168600 0.679021 0.750178 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Er-Mn",
"density": 9.050338094656304,
"density_atomic": 0.058999107565677084,
"volume": 203.39290703069952,
"volume_molar": 10.207172631037219,
"formula_full": "Er4 Mn8",
"formula_reduced": "ErMn2",
"formula_anonymous": "AB2",
"energy": -89.81129342,
"energy_per_atom": -7.484274451666667,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:12.365000Z",
"spacegroup": 63
},
{
"id": "mp-13119",
"created_at": "2022-09-04T14:40:56.436826Z",
"structure_string": "Cd2 O2\n1.0\n1.842084 -3.190583 0.000000\n1.842084 3.190583 0.000000\n0.000000 0.000000 5.825275\nCd O\n2 2\ndirect\n0.666667 0.333333 0.499647 Cd\n0.333333 0.666667 0.999647 Cd\n0.666667 0.333333 0.885253 O\n0.333333 0.666667 0.385253 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cd-O",
"density": 6.22806858747616,
"density_atomic": 0.05841630539220684,
"volume": 68.47403260346604,
"volume_molar": 10.309006568572546,
"formula_full": "Cd2 O2",
"formula_reduced": "CdO",
"formula_anonymous": "AB",
"energy": -17.17166438,
"energy_per_atom": -4.292916095,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -15.79766438,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003262,
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"updated_at": "2021-11-28T01:34:59.362000Z",
"spacegroup": 186
},
{
"id": "mp-1185110",
"created_at": "2022-09-04T14:41:09.106033Z",
"structure_string": "K3 Rh1\n1.0\n-2.855555 2.855555 4.273458\n2.855555 -2.855555 4.273458\n2.855555 2.855555 -4.273458\nK Rh\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Rh"
],
"chemical_system": "K-Rh",
"density": 2.6232924592681366,
"density_atomic": 0.028697198460708846,
"volume": 139.38642845142718,
"volume_molar": 20.985117304204085,
"formula_full": "K3 Rh1",
"formula_reduced": "K3Rh",
"formula_anonymous": "AB3",
"energy": -8.39944545,
"energy_per_atom": -2.0998613625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.39944545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.568000Z",
"spacegroup": 139
}
]
}