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{
"id": "jvasp-112782",
"created_at": "2022-09-04T14:38:42.456118Z",
"updated_at": "2022-09-04T14:38:42.456146Z",
"structure_string": "Mn4 As4 O16\n1.0\n4.929864 0.000002 -0.000006\n-0.000003 5.936144 -0.000176\n0.000016 -0.000299 10.153648\nMn As O\n4 4 16\ndirect\n0.564447 0.249989 0.772907 Mn\n0.064447 0.750010 0.727092 Mn\n0.935554 0.249992 0.272907 Mn\n0.435555 0.750007 0.227092 Mn\n0.402177 0.250011 0.089744 As\n0.097820 0.250020 0.589745 As\n0.902175 0.749988 0.410255 As\n0.597820 0.749978 0.910255 As\n0.736565 0.530240 0.328319 O\n0.763431 0.530225 0.828321 O\n0.263432 0.469774 0.671679 O\n0.236566 0.469758 0.171680 O\n0.263461 0.030313 0.671692 O\n0.236545 0.030300 0.171689 O\n0.253422 0.750006 0.888728 O\n0.661944 0.750002 0.075867 O\n0.753421 0.249992 0.611272 O\n0.746581 0.249991 0.111271 O\n0.736544 0.969700 0.328310 O\n0.838057 0.750007 0.575867 O\n0.338057 0.249991 0.924132 O\n0.161944 0.249997 0.424132 O\n0.246581 0.750008 0.388727 O\n0.763461 0.969686 0.828307 O\n",
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{
"id": "jvasp-116802",
"created_at": "2022-09-04T14:38:52.556595Z",
"updated_at": "2022-09-04T14:38:52.556620Z",
"structure_string": "Mn4 As4 O16\n1.0\n4.818132 0.033914 0.000000\n-0.476718 6.644341 0.000000\n-0.000000 -0.000000 9.052811\nMn As O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.965204 0.780160 0.319129 As\n0.465205 0.280160 0.180871 As\n0.034795 0.219839 0.680871 As\n0.534794 0.719839 0.819129 As\n0.307105 0.783208 0.378318 O\n0.814655 0.993218 0.377393 O\n0.192894 0.716791 0.878318 O\n0.809742 0.555080 0.377588 O\n0.185344 0.006781 0.622607 O\n0.690256 0.944918 0.877588 O\n0.905907 0.770779 0.127742 O\n0.692894 0.216791 0.621682 O\n0.594092 0.729220 0.627742 O\n0.807105 0.283208 0.121682 O\n0.405907 0.270779 0.372258 O\n0.190257 0.444919 0.622412 O\n0.685344 0.506780 0.877393 O\n0.309743 0.055081 0.122412 O\n0.094092 0.229220 0.872258 O\n0.314655 0.493219 0.122607 O\n",
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"elements": [
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],
"chemical_system": "As-Mn-O",
"density": 4.4407650049102685,
"density_atomic": 0.0827709440033366,
"volume": 289.9568234842475,
"volume_molar": 7.275670022269217,
"formula_full": "Mn4 As4 O16",
"formula_reduced": "MnAsO4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-17462",
"created_at": "2022-09-04T14:37:50.803584Z",
"updated_at": "2022-09-04T14:37:50.803605Z",
"structure_string": "Sr2 Mn3 As2 O2\n1.0\n3.873856 -0.000000 -0.833541\n-0.179354 3.869702 -0.833541\n0.072855 0.076310 9.757169\nSr Mn As O\n2 3 2 2\ndirect\n0.591406 0.591404 0.182808 Sr\n0.408597 0.408596 0.817193 Sr\n0.000000 0.000000 0.000000 Mn\n0.750002 0.249999 0.500000 Mn\n0.250001 0.749999 0.500000 Mn\n0.174898 0.174898 0.349795 As\n0.825106 0.825103 0.650206 As\n0.000001 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Sr",
"density": 5.905104079357156,
"density_atomic": 0.061324905543830924,
"volume": 146.7592965727017,
"volume_molar": 9.82005713110439,
"formula_full": "Sr2 Mn3 As2 O2",
"formula_reduced": "Sr2Mn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-40993",
"created_at": "2022-09-04T14:37:33.272684Z",
"updated_at": "2022-09-04T14:37:33.272709Z",
"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000000 -4.131335 0.000000\n-4.131335 0.000000 0.000000\n2.065667 2.065667 -9.389516\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.587650 0.587650 0.175299 Sr\n0.412351 0.412351 0.824701 Sr\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500000 Zn\n0.250000 0.750001 0.500000 Zn\n0.166671 0.166671 0.333344 As\n0.833329 0.833329 0.666656 As\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "As-Mn-O-Sr-Zn",
"density": 5.624647942117509,
"density_atomic": 0.05615888525301023,
"volume": 160.25959132651377,
"volume_molar": 10.723397967870454,
"formula_full": "Sr2 Mn1 Zn2 As2 O2",
"formula_reduced": "Sr2MnZn2(AsO)2",
"formula_anonymous": "AB2C2D2E2",
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},
{
"id": "jvasp-107314",
"created_at": "2022-09-04T14:37:00.881311Z",
"updated_at": "2022-09-04T14:37:00.881321Z",
"structure_string": "Mn4 As1 P3\n1.0\n3.256127 0.000000 0.000000\n0.000000 5.285869 0.000369\n0.000000 0.000203 5.902657\nMn As P\n4 1 3\ndirect\n0.500000 0.501081 0.307110 Mn\n0.500000 0.008423 0.205041 Mn\n-0.000000 0.490194 0.686380 Mn\n-0.000000 0.008655 0.798989 Mn\n0.500000 0.693278 0.924341 As\n0.500000 0.193434 0.573137 P\n-0.000000 0.300880 0.079002 P\n-0.000000 0.804053 0.426002 P\n",
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"density_atomic": 0.07874531223944593,
"volume": 101.59334914659918,
"volume_molar": 7.647618110508077,
"formula_full": "Mn4 As1 P3",
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"formula_anonymous": "AB3C4",
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"spacegroup": 6
},
{
"id": "jvasp-105451",
"created_at": "2022-09-04T14:36:51.464623Z",
"updated_at": "2022-09-04T14:36:51.464649Z",
"structure_string": "Mn4 As2 P2\n1.0\n3.322981 0.000000 0.000000\n0.000000 5.353403 0.000000\n-0.000000 0.000000 5.971463\nMn As P\n4 2 2\ndirect\n0.500000 0.494130 0.049958 Mn\n0.500000 0.994129 0.950041 Mn\n-0.000000 0.496547 0.437528 Mn\n-0.000000 0.996547 0.562472 Mn\n0.500000 0.306505 0.672876 As\n0.500000 0.806505 0.327124 As\n-0.000000 0.702818 0.832114 P\n-0.000000 0.202818 0.167886 P\n",
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"density": 6.745816688711239,
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"volume": 106.22788671462041,
"volume_molar": 7.996491080409726,
"formula_full": "Mn4 As2 P2",
"formula_reduced": "Mn2AsP",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.346025433189655,
"spacegroup": 26
},
{
"id": "jvasp-63209",
"created_at": "2022-09-04T14:36:04.103793Z",
"updated_at": "2022-09-04T14:36:04.103827Z",
"structure_string": "Mn3 As3 Pd3\n1.0\n3.342340 -5.789101 -0.000000\n3.342340 5.789101 0.000000\n0.000000 -0.000000 3.730167\nMn As Pd\n3 3 3\ndirect\n0.000000 0.595615 0.500000 Mn\n0.595615 0.000000 0.500000 Mn\n0.404385 0.404385 0.500000 Mn\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n0.000000 0.264462 0.000000 Pd\n0.264462 0.000000 0.000000 Pd\n0.735538 0.735538 0.000000 Pd\n",
"nsites": 9,
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"elements": [
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"Pd"
],
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"density": 8.15411134507978,
"density_atomic": 0.062347994017537677,
"volume": 144.35107563313773,
"volume_molar": 9.658916625779572,
"formula_full": "Mn3 As3 Pd3",
"formula_reduced": "MnAsPd",
"formula_anonymous": "ABC",
"energy_above_hull": 2.3876782304597697,
"spacegroup": 189
},
{
"id": "jvasp-90229",
"created_at": "2022-09-04T14:35:49.937107Z",
"updated_at": "2022-09-04T14:35:49.937126Z",
"structure_string": "Mn3 As3 Pd3\n1.0\n0.000000 0.000000 -3.730185\n-3.342227 -5.788908 0.000000\n-3.342017 5.788786 0.000000\nMn As Pd\n3 3 3\ndirect\n0.500001 0.595604 0.000000 Mn\n0.500001 0.404368 0.404389 Mn\n0.500001 0.999980 0.595612 Mn\n0.000000 0.333302 0.666633 As\n0.000000 0.666669 0.333368 As\n0.500001 0.000021 0.000000 As\n0.000000 0.264476 0.000000 Pd\n0.000000 0.735532 0.735582 Pd\n0.000000 0.999951 0.264420 Pd\n",
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],
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"density": 8.154961677544112,
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"volume": 144.3360238878659,
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"formula_full": "Mn3 As3 Pd3",
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"spacegroup": 189
},
{
"id": "jvasp-75518",
"created_at": "2022-09-04T14:35:50.472980Z",
"updated_at": "2022-09-04T14:35:50.473001Z",
"structure_string": "Mn1 As1 Pd2\n1.0\n0.000000 3.138770 3.138770\n3.138770 0.000000 3.138770\n3.138770 3.138770 0.000000\nMn As Pd\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"density": 9.201407768814855,
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"formula_full": "Mn1 As1 Pd2",
"formula_reduced": "MnAsPd2",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-16770",
"created_at": "2022-09-04T14:37:53.687569Z",
"updated_at": "2022-09-04T14:37:53.687586Z",
"structure_string": "Mn1 As1 Pd2\n1.0\n3.852940 -0.000000 2.224496\n1.284314 3.632587 2.224496\n-0.000000 -0.000000 4.448991\nMn As Pd\n1 1 2\ndirect\n0.499999 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 Pd\n0.749999 0.750001 0.750001 Pd\n",
"nsites": 4,
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],
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"density": 9.138879571682411,
"density_atomic": 0.06423773119272315,
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"formula_full": "Mn1 As1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-75509",
"created_at": "2022-09-04T14:35:41.844267Z",
"updated_at": "2022-09-04T14:35:41.844295Z",
"structure_string": "Mn1 As1 Pt2\n1.0\n-0.000000 3.164715 3.164715\n3.164715 0.000000 3.164715\n3.164715 3.164715 -0.000000\nMn As Pt\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Mn\n0.500001 0.500001 0.500001 As\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 4,
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],
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"formula_full": "Mn1 As1 Pt2",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-105702",
"created_at": "2022-09-04T14:36:05.817056Z",
"updated_at": "2022-09-04T14:36:05.817081Z",
"structure_string": "Rb2 Mn2 As2\n1.0\n3.904623 0.000000 -0.000000\n0.000000 3.904623 0.000000\n0.000000 -0.000000 11.324499\nRb Mn As\n2 2 2\ndirect\n0.000000 0.500000 0.303271 Rb\n0.500000 0.000000 0.696729 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.124820 As\n0.000000 0.500000 0.875180 As\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.141915803270098,
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"volume": 172.65422645789408,
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"formula_full": "Rb2 Mn2 As2",
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}
]
}