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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=579",
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"results": [
{
"id": "jvasp-30583",
"created_at": "2022-09-04T14:37:13.111014Z",
"updated_at": "2022-09-04T14:37:13.111033Z",
"structure_string": "Mn1 O2\n1.0\n5.005556 -0.437342 -0.259029\n4.465967 2.302606 -0.259029\n4.465967 0.879501 2.143728\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.597755 0.597756 0.597756 O\n0.402245 0.402245 0.402245 O\n",
"nsites": 3,
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"elements": [
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"density": 4.484991639607894,
"density_atomic": 0.0932030060573595,
"volume": 32.18780302165065,
"volume_molar": 6.461316018384452,
"formula_full": "Mn1 O2",
"formula_reduced": "MnO2",
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{
"id": "jvasp-10945",
"created_at": "2022-09-04T14:37:07.838601Z",
"updated_at": "2022-09-04T14:37:07.838635Z",
"structure_string": "Mn4 O8\n1.0\n4.955307 0.007297 2.855919\n1.643188 4.670079 2.863492\n0.004599 -0.006474 5.719409\nMn O\n4 8\ndirect\n0.500001 0.500001 0.499998 Mn\n0.000000 0.500002 0.499999 Mn\n0.500000 0.500001 -0.000000 Mn\n0.499999 0.000001 0.500001 Mn\n0.291443 0.736172 0.736197 O\n0.736188 0.736200 0.736169 O\n0.736171 0.291446 0.736187 O\n0.736198 0.736189 0.291444 O\n0.263811 0.263804 0.263829 O\n0.708557 0.263829 0.263802 O\n0.263802 0.263812 0.708556 O\n0.263828 0.708557 0.263812 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mn-O",
"density": 4.365070981761079,
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"volume": 132.288366491769,
"volume_molar": 6.638826366032504,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
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"spacegroup": 227
},
{
"id": "jvasp-58207",
"created_at": "2022-09-04T14:37:32.366705Z",
"updated_at": "2022-09-04T14:37:32.366725Z",
"structure_string": "Mn8 O12\n1.0\n2.971585 -0.000000 0.000000\n-1.485792 4.978481 -0.000000\n-0.000000 -0.000000 14.767433\nMn O\n8 12\ndirect\n0.864308 0.728621 0.049375 Mn\n0.135689 0.271378 0.950624 Mn\n0.864308 0.728621 0.450624 Mn\n0.135689 0.271378 0.549375 Mn\n0.404838 0.809673 0.640772 Mn\n0.595161 0.190326 0.359229 Mn\n0.595161 0.190326 0.140771 Mn\n0.404838 0.809673 0.859228 Mn\n0.782689 0.565382 0.577728 O\n0.217309 0.434618 0.422272 O\n0.217309 0.434618 0.077728 O\n0.782689 0.565382 0.922272 O\n0.025901 0.051803 0.653558 O\n0.499998 0.000000 0.000000 O\n0.974098 0.948197 0.153558 O\n0.025901 0.051803 0.846442 O\n0.325677 0.651353 0.750000 O\n0.499998 0.000000 0.500000 O\n0.974098 0.948197 0.346442 O\n0.674320 0.348645 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mn-O",
"density": 4.799881091463774,
"density_atomic": 0.09154612690276051,
"volume": 218.46910051414653,
"volume_molar": 6.578258375033894,
"formula_full": "Mn8 O12",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 3.030690996551724,
"spacegroup": 63
},
{
"id": "jvasp-101250",
"created_at": "2022-09-04T14:36:40.572863Z",
"updated_at": "2022-09-04T14:36:40.572875Z",
"structure_string": "Mn1 O2\n1.0\n2.403607 -0.241738 4.500894\n0.937383 2.226448 4.500895\n-0.406932 -0.241738 5.086234\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.600564 0.600563 0.600562 O\n0.399437 0.399436 0.399436 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mn-O",
"density": 4.185924438484312,
"density_atomic": 0.08698806422520132,
"volume": 34.48749005649064,
"volume_molar": 6.9229506526429,
"formula_full": "Mn1 O2",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.098538080459771,
"spacegroup": 166
},
{
"id": "jvasp-30349",
"created_at": "2022-09-04T14:36:36.865070Z",
"updated_at": "2022-09-04T14:36:36.865095Z",
"structure_string": "Mn2 O4\n1.0\n-0.407970 2.852426 -0.000025\n-8.632215 -2.685758 0.094628\n-0.407434 1.397171 2.486935\nMn O\n2 4\ndirect\n0.000039 0.500012 0.499988 Mn\n0.999958 0.999987 0.000016 Mn\n0.262061 0.892829 0.368964 O\n0.404572 0.607139 0.797722 O\n0.595504 0.392884 0.202256 O\n0.737859 0.107145 0.631066 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mn-O",
"density": 4.518059446284002,
"density_atomic": 0.09389019105871355,
"volume": 63.90443913622397,
"volume_molar": 6.414025461119892,
"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.0992947471264376,
"spacegroup": 166
},
{
"id": "jvasp-78681",
"created_at": "2022-09-04T14:36:32.272143Z",
"updated_at": "2022-09-04T14:36:32.272163Z",
"structure_string": "Mn1 O1\n1.0\n2.698281 -0.000000 1.557853\n0.899428 2.543963 1.557853\n-0.000000 -0.000000 3.115704\nMn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.499999 0.499998 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.507702604667085,
"density_atomic": 0.09351382858795107,
"volume": 21.38721117721078,
"volume_molar": 6.439839808650431,
"formula_full": "Mn1 O1",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy_above_hull": 1.555165370689655,
"spacegroup": 225
},
{
"id": "jvasp-10937",
"created_at": "2022-09-04T14:37:04.380251Z",
"updated_at": "2022-09-04T14:37:04.380277Z",
"structure_string": "Mn4 O8\n1.0\n2.872481 0.001229 0.001611\n1.433492 6.921833 0.003619\n1.432538 0.006532 6.917337\nMn O\n4 8\ndirect\n0.348477 0.481151 0.817849 Mn\n0.831389 0.817753 0.515448 Mn\n0.167585 0.179138 0.481687 Mn\n0.650489 0.515736 0.179295 Mn\n0.162976 0.377595 0.292474 O\n0.542109 0.291479 0.620279 O\n0.456863 0.705413 0.376858 O\n0.835988 0.619301 0.704675 O\n0.843984 0.356503 0.951525 O\n0.202379 0.950738 0.640483 O\n0.154986 0.640379 0.045618 O\n0.796591 0.046153 0.356652 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.199376631795075,
"density_atomic": 0.08726761543853143,
"volume": 137.50805427303584,
"volume_molar": 6.90077382054951,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.087438080459771,
"spacegroup": 87
},
{
"id": "jvasp-22693",
"created_at": "2022-09-04T14:37:01.036411Z",
"updated_at": "2022-09-04T14:37:01.036431Z",
"structure_string": "Mn2 O2\n1.0\n2.666584 0.000164 1.540109\n0.889098 2.514748 1.539965\n-0.457247 -2.209699 3.872427\nMn O\n2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500001 0.500001 Mn\n0.499998 0.750002 0.250002 O\n0.500000 0.249999 0.750000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Mn-O",
"density": 6.972939514988854,
"density_atomic": 0.11839169929151117,
"volume": 33.786152440898405,
"volume_molar": 5.086624143447694,
"formula_full": "Mn2 O2",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy_above_hull": 1.846820370689655,
"spacegroup": 166
},
{
"id": "jvasp-106872",
"created_at": "2022-09-04T14:38:01.342082Z",
"updated_at": "2022-09-04T14:38:01.342092Z",
"structure_string": "Mn4 O6\n1.0\n4.931075 -0.180877 -0.220360\n2.699089 3.553886 2.117273\n0.244049 0.060572 5.353566\nMn O\n4 6\ndirect\n0.653474 0.692988 0.960474 Mn\n0.346529 0.307008 0.039530 Mn\n0.153490 0.692959 0.460488 Mn\n0.846509 0.307045 0.539508 Mn\n0.560506 0.500052 0.749951 O\n0.749998 0.810529 0.249948 O\n0.060465 0.189512 0.250012 O\n0.939538 0.810486 0.749988 O\n0.250005 0.189473 0.750052 O\n0.439493 0.499948 0.250049 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.46949359291821,
"density_atomic": 0.10431736641176435,
"volume": 95.86131575185408,
"volume_molar": 5.772903368964705,
"formula_full": "Mn4 O6",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.993886996551724,
"spacegroup": 167
},
{
"id": "jvasp-37182",
"created_at": "2022-09-04T14:38:02.606723Z",
"updated_at": "2022-09-04T14:38:02.606754Z",
"structure_string": "Mn2 O2\n1.0\n2.602135 0.000000 0.000000\n-1.301068 2.253480 0.000000\n0.000000 -0.000000 6.202497\nMn O\n2 2\ndirect\n0.666743 0.333485 0.536733 Mn\n0.333258 0.666515 0.036732 Mn\n0.666600 0.333198 0.849698 O\n0.333401 0.666802 0.349698 O\n",
"nsites": 4,
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"elements": [
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"density": 6.477457023055347,
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"volume": 36.370568971131966,
"volume_molar": 5.475717146636127,
"formula_full": "Mn2 O2",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy_above_hull": 1.622595370689655,
"spacegroup": 186
},
{
"id": "jvasp-109810",
"created_at": "2022-09-04T14:38:06.076417Z",
"updated_at": "2022-09-04T14:38:06.076446Z",
"structure_string": "Mn4 O6\n1.0\n4.934602 -0.228184 0.107444\n2.578561 3.458795 2.403288\n-0.122864 -0.104217 5.356064\nMn O\n4 6\ndirect\n0.653555 0.692983 0.960465 Mn\n0.846443 0.307045 0.539535 Mn\n0.153553 0.692961 0.460458 Mn\n0.346448 0.307016 0.039537 Mn\n0.560475 0.500026 0.749983 O\n0.749977 0.810553 0.249980 O\n0.060434 0.189538 0.250003 O\n0.939569 0.810460 0.749995 O\n0.250023 0.189451 0.750018 O\n0.439521 0.499976 0.250016 O\n",
"nsites": 10,
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"elements": [
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"density": 5.467991996929177,
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"volume": 95.88764076610377,
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"formula_full": "Mn4 O6",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.993854996551724,
"spacegroup": 167
},
{
"id": "jvasp-29364",
"created_at": "2022-09-04T14:37:59.019245Z",
"updated_at": "2022-09-04T14:37:59.019282Z",
"structure_string": "Mn2 O4\n1.0\n3.779019 0.000000 0.000000\n0.000000 5.860191 0.000000\n-0.000000 0.000000 2.847335\nMn O\n2 4\ndirect\n0.250000 0.664821 0.250000 Mn\n0.750000 0.335179 0.749999 Mn\n0.250000 0.415950 0.749999 O\n0.250000 0.852567 0.749999 O\n0.750000 0.147433 0.250000 O\n0.750000 0.584050 0.250000 O\n",
"nsites": 6,
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"density": 4.578819832769623,
"density_atomic": 0.09515285799874869,
"volume": 63.056434942594194,
"volume_molar": 6.32891211746808,
"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.1268214137931043,
"spacegroup": 59
}
]
}