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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1268",
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"results": [
{
"id": "jvasp-65569",
"created_at": "2022-09-04T14:35:58.912143Z",
"updated_at": "2022-09-04T14:35:58.912169Z",
"structure_string": "Ba1 Mn2 Cl1\n1.0\n4.190884 0.000000 0.000000\n0.000000 4.190884 0.000000\n0.000000 -0.000000 6.496263\nBa Mn Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 4,
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"Cl"
],
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"density": 4.113699513767161,
"density_atomic": 0.03505783657420651,
"volume": 114.09717172744665,
"volume_molar": 17.177730711514403,
"formula_full": "Ba1 Mn2 Cl1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
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{
"id": "jvasp-70868",
"created_at": "2022-09-04T14:36:18.698632Z",
"updated_at": "2022-09-04T14:36:18.698648Z",
"structure_string": "Mg1 Be1 Se2\n1.0\n3.579763 -0.000000 0.000000\n0.000000 3.579763 -0.000000\n-0.000000 -0.000000 6.023860\nMg Be Se\n1 1 2\ndirect\n0.500000 0.500000 0.913596 Mg\n0.000000 0.000000 0.439342 Be\n0.000000 0.000000 0.802821 Se\n0.500000 0.500000 0.344240 Se\n",
"nsites": 4,
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"density_atomic": 0.051817513782918996,
"volume": 77.19397763384299,
"volume_molar": 11.621824978382357,
"formula_full": "Mg1 Be1 Se2",
"formula_reduced": "MgBeSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-59884",
"created_at": "2022-09-04T14:38:18.835415Z",
"updated_at": "2022-09-04T14:38:18.835450Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.868027 0.000521 0.000757\n2.933606 5.159890 -0.000676\n2.933257 1.595586 4.907124\nMg Ti O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.500000 -0.000000 Ti\n0.000001 0.500001 0.499999 Ti\n0.000000 0.000001 0.500000 Ti\n0.500001 0.500001 0.500000 Ti\n0.771006 0.252665 0.252663 O\n0.756614 0.746911 0.239862 O\n0.223667 0.252665 0.252662 O\n0.243387 0.760137 0.253092 O\n0.776335 0.747336 0.747337 O\n0.243388 0.253090 0.760137 O\n0.756615 0.239864 0.746907 O\n0.228996 0.747336 0.747336 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 4.113867251280067,
"density_atomic": 0.09423126358891123,
"volume": 148.57064913270955,
"volume_molar": 6.390809727726778,
"formula_full": "Mg2 Ti4 O8",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.2542556738095234,
"spacegroup": 74
},
{
"id": "jvasp-110091",
"created_at": "2022-09-04T14:37:58.959170Z",
"updated_at": "2022-09-04T14:37:58.959191Z",
"structure_string": "K1 Co2 P2\n1.0\n3.522550 -0.033407 -6.085984\n-0.282864 3.511334 -6.085984\n0.031119 0.033407 7.031827\nK Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500001 Co\n0.250001 0.749999 0.500001 Co\n0.342811 0.342810 0.000000 P\n0.657190 0.657189 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Co",
"P"
],
"chemical_system": "Co-K-P",
"density": 4.11426170979939,
"density_atomic": 0.05659040830963521,
"volume": 88.35419551388338,
"volume_molar": 10.641628042423324,
"formula_full": "K1 Co2 P2",
"formula_reduced": "K(CoP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.3391361600000007,
"spacegroup": 139
},
{
"id": "jvasp-52288",
"created_at": "2022-09-04T14:37:01.517260Z",
"updated_at": "2022-09-04T14:37:01.517283Z",
"structure_string": "Ba2 Ca1 I6\n1.0\n8.420333 -0.000000 -0.000930\n-4.210166 7.292286 0.000466\n0.000223 -0.000000 7.073500\nBa Ca I\n2 1 6\ndirect\n0.333299 0.666670 0.500006 Ba\n0.666629 0.333331 0.500005 Ba\n-0.000009 0.000000 0.000012 Ca\n0.999968 0.681674 0.766852 I\n0.999969 0.318287 0.233195 I\n0.318295 0.318327 0.766852 I\n0.681682 0.681713 0.233195 I\n0.318357 0.000000 0.233087 I\n0.681707 0.000000 0.766796 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 4.114320763480624,
"density_atomic": 0.020721213714747097,
"volume": 434.33749219017915,
"volume_molar": 29.062683503496213,
"formula_full": "Ba2 Ca1 I6",
"formula_reduced": "Ba2CaI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0037272222222222,
"spacegroup": 162
},
{
"id": "jvasp-98376",
"created_at": "2022-09-04T14:36:12.264092Z",
"updated_at": "2022-09-04T14:36:12.264118Z",
"structure_string": "K8 Pd4 Se40\n1.0\n10.714796 -0.000000 6.140979\n5.348569 11.284944 3.085895\n-0.254061 -0.017738 12.861378\nK Pd Se\n8 4 40\ndirect\n0.981457 0.056159 0.229052 K\n0.518544 0.770948 0.943841 K\n0.037625 0.943841 0.729044 K\n0.733333 0.729052 0.556159 K\n0.210510 0.556159 0.770955 K\n0.462376 0.270955 0.056159 K\n0.766668 0.443841 0.270948 K\n0.289490 0.229044 0.443841 K\n0.124994 0.250000 0.250000 Pd\n0.624996 0.250000 0.250000 Pd\n0.375007 0.750000 0.750000 Pd\n0.875005 0.750000 0.750000 Pd\n0.374674 0.587549 0.898993 Se\n0.811772 0.029905 0.542138 Se\n0.968397 0.309932 0.672413 Se\n0.138785 0.398993 0.087549 Se\n0.495354 0.320701 0.458525 Se\n0.004647 0.541475 0.679298 Se\n0.683939 0.041476 0.320702 Se\n0.125327 0.101007 0.412451 Se\n0.816062 0.679297 0.958523 Se\n0.859194 0.672411 0.190066 Se\n0.917442 0.200624 0.584026 Se\n0.616185 0.042138 0.529905 Se\n0.546118 0.458523 0.179297 Se\n0.297908 0.084026 0.700624 Se\n0.962211 0.412454 0.398993 Se\n0.221673 0.827588 0.309933 Se\n0.841679 0.970095 0.042135 Se\n0.658322 0.957864 0.029904 Se\n0.883816 0.470094 0.957861 Se\n0.774580 0.179298 0.041475 Se\n0.725421 0.958524 0.820701 Se\n0.202093 0.299376 0.915974 Se\n0.537790 0.601006 0.587546 Se\n0.450742 0.190068 0.827587 Se\n0.353910 0.529905 0.457864 Se\n0.640807 0.809933 0.327588 Se\n0.688229 0.457861 0.970095 Se\n0.049259 0.172413 0.809932 Se\n0.531604 0.327587 0.690068 Se\n0.582559 0.415973 0.799376 Se\n0.361216 0.912451 0.601007 Se\n0.278328 0.690066 0.172411 Se\n0.226343 0.898993 0.912454 Se\n0.998527 0.584021 0.299381 Se\n0.146091 0.542135 0.470095 Se\n0.501474 0.700619 0.415979 Se\n0.953884 0.820702 0.541476 Se\n0.273658 0.087546 0.101007 Se\n0.118072 0.799381 0.084021 Se\n0.381929 0.915979 0.200619 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 4.114371279104092,
"density_atomic": 0.033062996347318636,
"volume": 1572.7552171543316,
"volume_molar": 18.214140959091832,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 1.2658596435897436,
"spacegroup": 122
},
{
"id": "jvasp-13406",
"created_at": "2022-09-04T14:37:09.392729Z",
"updated_at": "2022-09-04T14:37:09.392748Z",
"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398571 0.014615 0.073483\n0.073025 9.398299 0.073483\n0.014706 0.014615 9.398847\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866716 0.250000 Rb\n0.250001 0.633285 0.866715 Rb\n0.866715 0.250001 0.633285 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133285 Rb\n0.133285 0.750000 0.366715 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572769 0.440810 0.808498 Br\n0.191502 0.427231 0.559191 Br\n0.559191 0.191502 0.427231 Br\n0.427231 0.559191 0.191501 Br\n0.927231 0.691502 0.059190 Br\n0.059191 0.927232 0.691502 Br\n0.691502 0.059192 0.927231 Br\n0.808499 0.572770 0.440809 Br\n0.440810 0.808499 0.572769 Br\n0.308499 0.940810 0.072769 Br\n0.072769 0.308499 0.940810 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Rb",
"density": 4.114447162562022,
"density_atomic": 0.02650042311155477,
"volume": 830.1754242711511,
"volume_molar": 22.72469663842542,
"formula_full": "Rb8 Pb2 Br12",
"formula_reduced": "Rb4PbBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.551115123125784e-16,
"spacegroup": 167
},
{
"id": "jvasp-58890",
"created_at": "2022-09-04T14:37:02.015414Z",
"updated_at": "2022-09-04T14:37:02.015438Z",
"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398569 0.014615 0.073483\n0.073025 9.398297 0.073483\n0.014706 0.014615 9.398845\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866717 0.250000 Rb\n0.250001 0.633285 0.866716 Rb\n0.866716 0.250001 0.633284 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133284 Rb\n0.133285 0.750000 0.366716 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572770 0.440809 0.808498 Br\n0.191502 0.427231 0.559192 Br\n0.559192 0.191503 0.427230 Br\n0.427231 0.559192 0.191502 Br\n0.927231 0.691503 0.059191 Br\n0.059192 0.927231 0.691502 Br\n0.691502 0.059193 0.927231 Br\n0.808499 0.572771 0.440808 Br\n0.440809 0.808499 0.572770 Br\n0.308499 0.940809 0.072769 Br\n0.072770 0.308499 0.940809 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Rb",
"density": 4.114449789268518,
"density_atomic": 0.026500440029704597,
"volume": 830.1748942787361,
"volume_molar": 22.724682130748487,
"formula_full": "Rb8 Pb2 Br12",
"formula_reduced": "Rb4PbBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-29860",
"created_at": "2022-09-04T14:37:13.781057Z",
"updated_at": "2022-09-04T14:37:13.781085Z",
"structure_string": "Mn1 H2 O2\n1.0\n2.919263 -0.165672 -0.102919\n-1.603108 2.776665 0.000000\n-0.111463 -0.064354 4.583715\nMn H O\n1 2 2\ndirect\n-0.000000 0.067498 -0.000000 Mn\n0.625607 0.380144 0.558149 H\n0.374393 0.754536 0.441849 H\n0.674923 0.404932 0.772223 O\n0.325076 0.730007 0.227776 O\n",
"nsites": 5,
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"elements": [
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"H",
"O"
],
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"density": 4.115056074804975,
"density_atomic": 0.13929560295276275,
"volume": 35.89488751985643,
"volume_molar": 4.323281304178855,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.8558908482758616,
"spacegroup": 12
},
{
"id": "jvasp-7764",
"created_at": "2022-09-04T14:36:30.737467Z",
"updated_at": "2022-09-04T14:36:30.737494Z",
"structure_string": "Sc2 O3\n1.0\n1.691146 -2.929151 -0.000000\n1.691146 2.929151 0.000000\n0.000000 0.000000 5.617141\nSc O\n2 3\ndirect\n0.666668 0.333334 0.248414 Sc\n0.333334 0.666668 0.751586 Sc\n0.666668 0.333334 0.647469 O\n0.333334 0.666668 0.352531 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 4.115065450447697,
"density_atomic": 0.08984663575931506,
"volume": 55.650386436217936,
"volume_molar": 6.702689209345984,
"formula_full": "Sc2 O3",
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"formula_anonymous": "A2B3",
"energy_above_hull": 1.9099602,
"spacegroup": 164
},
{
"id": "jvasp-44420",
"created_at": "2022-09-04T14:38:10.631422Z",
"updated_at": "2022-09-04T14:38:10.631447Z",
"structure_string": "V8 Si4 O16\n1.0\n4.817643 -0.000000 0.000000\n-0.000000 6.175352 0.000000\n0.000000 0.000000 10.522644\nV Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.994082 0.250000 0.724359 V\n0.505917 0.250000 0.224359 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.494083 0.750000 0.775641 V\n0.005917 0.750000 0.275641 V\n0.070029 0.250000 0.402927 Si\n0.429971 0.250000 0.902927 Si\n0.570029 0.750000 0.097073 Si\n0.929971 0.750000 0.597073 Si\n0.222311 0.035576 0.337025 O\n0.269405 0.750000 0.595937 O\n0.230594 0.750000 0.095937 O\n0.277689 0.464424 0.837025 O\n0.277689 0.035576 0.837025 O\n0.290514 0.250000 0.048893 O\n0.709486 0.750000 0.951106 O\n0.777689 0.964424 0.662974 O\n0.722311 0.964424 0.162974 O\n0.769405 0.250000 0.904063 O\n0.730594 0.250000 0.404063 O\n0.777689 0.535576 0.662974 O\n0.222311 0.464424 0.337025 O\n0.790513 0.750000 0.451106 O\n0.722311 0.535576 0.162974 O\n0.209486 0.250000 0.548893 O\n",
"nsites": 28,
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"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 4.115415723670115,
"density_atomic": 0.08944103607638847,
"volume": 313.05540754342536,
"volume_molar": 6.733084749663118,
"formula_full": "V8 Si4 O16",
"formula_reduced": "V2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.182758714285714,
"spacegroup": 62
},
{
"id": "jvasp-55644",
"created_at": "2022-09-04T14:38:35.473479Z",
"updated_at": "2022-09-04T14:38:35.473506Z",
"structure_string": "K4 Fe4 Br12\n1.0\n3.976757 -0.000000 0.000000\n0.000000 9.135649 0.000000\n0.000000 0.000000 14.866946\nK Fe Br\n4 4 12\ndirect\n0.250000 0.935784 0.327497 K\n0.750001 0.064216 0.672503 K\n0.250000 0.435784 0.172503 K\n0.750001 0.564216 0.827497 K\n0.250000 0.659887 0.554511 Fe\n0.750001 0.340113 0.445489 Fe\n0.250000 0.159887 0.945489 Fe\n0.750001 0.840114 0.054511 Fe\n0.250000 0.023992 0.101798 Br\n0.750001 0.976008 0.898202 Br\n0.250000 0.674301 0.994791 Br\n0.750001 0.325699 0.005209 Br\n0.250000 0.174301 0.505210 Br\n0.250000 0.278407 0.792409 Br\n0.250000 0.778407 0.707591 Br\n0.750001 0.221593 0.292409 Br\n0.750001 0.476008 0.601798 Br\n0.750001 0.721593 0.207591 Br\n0.750001 0.825699 0.494791 Br\n0.250000 0.523992 0.398202 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Fe",
"Br"
],
"chemical_system": "Br-Fe-K",
"density": 4.115442827621308,
"density_atomic": 0.03702881144603518,
"volume": 540.1199557578962,
"volume_molar": 16.263392004295113,
"formula_full": "K4 Fe4 Br12",
"formula_reduced": "KFeBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.279203163,
"spacegroup": 62
}
]
}