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{
"id": "jvasp-10221",
"created_at": "2022-09-04T14:38:13.984272Z",
"updated_at": "2022-09-04T14:38:13.984293Z",
"structure_string": "Mg1 Pt3 O6\n1.0\n3.221722 0.000000 0.000000\n0.000000 5.809924 -1.978653\n0.000000 -0.005370 6.137609\nMg Pt O\n1 3 6\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.913740 0.659816 O\n0.000000 0.086259 0.340185 O\n0.000000 0.659815 0.913741 O\n0.000000 0.340184 0.086259 O\n0.500000 0.353108 0.646892 O\n0.500000 0.646892 0.353108 O\n",
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"formula_full": "Mg1 Pt3 O6",
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{
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"updated_at": "2022-09-04T14:38:30.958912Z",
"structure_string": "Mg2 Ti2 P2 O10\n1.0\n5.106329 -0.181184 0.048630\n-1.281940 5.326405 -0.011315\n-1.464244 -2.053285 6.478461\nMg Ti P O\n2 2 2 10\ndirect\n0.346711 0.226702 0.804002 Mg\n0.678073 0.852732 0.325331 Mg\n0.011469 0.503663 0.500140 Ti\n-0.011686 0.496082 0.008141 Ti\n0.692410 0.831929 0.744603 P\n0.311313 0.143980 0.253215 P\n0.671773 0.625189 0.863000 O\n0.972874 0.882648 0.676588 O\n0.299730 0.314213 0.103727 O\n0.051094 0.136221 0.340469 O\n0.582551 0.242218 0.433996 O\n0.312261 0.863874 0.135681 O\n0.451321 0.731979 0.540218 O\n0.675911 0.098167 0.876123 O\n0.874855 0.586741 0.256492 O\n0.097271 0.433666 0.754748 O\n",
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],
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"density_atomic": 0.09138443173291647,
"volume": 175.08452694395686,
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"formula_full": "Mg2 Ti2 P2 O10",
"formula_reduced": "MgTiPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-99358",
"created_at": "2022-09-04T14:36:07.513679Z",
"updated_at": "2022-09-04T14:36:07.513705Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
"nsites": 30,
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],
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"density": 3.2258045841662546,
"density_atomic": 0.08520770005961985,
"volume": 352.0808562959567,
"volume_molar": 7.067601585051945,
"formula_full": "Mg2 Ti4 P4 O20",
"formula_reduced": "MgTi2(PO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 14
},
{
"id": "jvasp-95938",
"created_at": "2022-09-04T14:35:42.119437Z",
"updated_at": "2022-09-04T14:35:42.119465Z",
"structure_string": "Sr6 Mg2 Pt2 O12\n1.0\n6.716036 0.007834 -0.260179\n-0.270756 6.710580 -0.260179\n0.007515 0.007834 6.721069\nSr Mg Pt O\n6 2 2 12\ndirect\n0.884043 0.249999 0.615958 Sr\n0.384043 0.115957 0.750000 Sr\n0.750000 0.384042 0.115958 Sr\n0.115958 0.750000 0.384042 Sr\n0.615958 0.884042 0.250000 Sr\n0.250000 0.615957 0.884042 Sr\n0.750001 0.749999 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.499999 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.094989 0.289463 0.964754 O\n0.789464 0.594988 0.464753 O\n0.535247 0.210536 0.405011 O\n0.405011 0.535246 0.210536 O\n0.210536 0.405011 0.535246 O\n0.710537 0.035246 0.905011 O\n0.905011 0.710536 0.035246 O\n0.035246 0.905011 0.710536 O\n0.464754 0.789463 0.594989 O\n0.594989 0.464753 0.789464 O\n0.964754 0.094988 0.289464 O\n0.289464 0.964753 0.094989 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.3389920768076164,
"density_atomic": 0.07261922504507197,
"volume": 302.95007949128404,
"volume_molar": 8.292763736135008,
"formula_full": "Sr6 Mg2 Pt2 O12",
"formula_reduced": "Sr3MgPtO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-59825",
"created_at": "2022-09-04T14:37:27.705896Z",
"updated_at": "2022-09-04T14:37:27.705917Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n0.000000 7.052286 -0.006834\n8.465844 0.000000 0.000000\n0.000000 -3.612573 -8.333942\nMg V P O\n4 4 8 28\ndirect\n0.696067 0.942614 0.817366 Mg\n0.303934 0.442614 0.682633 Mg\n0.696067 0.557385 0.317366 Mg\n0.303934 0.057385 0.182633 Mg\n0.235365 0.074409 0.607479 V\n0.764636 0.925591 0.392520 V\n0.764636 0.574409 0.892520 V\n0.235365 0.425591 0.107479 V\n0.938322 0.268651 0.755170 P\n0.469981 0.721814 0.533292 P\n0.938322 0.231349 0.255170 P\n0.469981 0.778186 0.033292 P\n0.061679 0.768650 0.744829 P\n0.530020 0.221814 0.966707 P\n0.061679 0.731349 0.244829 P\n0.530019 0.278186 0.466707 P\n0.880753 0.112040 0.804361 O\n0.119121 0.237021 0.200906 O\n0.516611 0.910242 0.158319 O\n0.377175 0.224748 0.049004 O\n0.622826 0.775251 0.950995 O\n0.483389 0.410242 0.341680 O\n0.516611 0.589757 0.658319 O\n0.880753 0.387960 0.304361 O\n0.880879 0.737020 0.299093 O\n0.546794 0.115250 0.398859 O\n0.026611 0.599282 0.120758 O\n0.453207 0.884750 0.601140 O\n0.749788 0.331992 0.596233 O\n0.973389 0.099283 0.379241 O\n0.880879 0.762979 0.799093 O\n0.973389 0.400717 0.879241 O\n0.026611 0.900717 0.620758 O\n0.377175 0.275252 0.549004 O\n0.483390 0.089758 0.841680 O\n0.453207 0.615250 0.101140 O\n0.622826 0.724748 0.450996 O\n0.250213 0.831992 0.903766 O\n0.546794 0.384750 0.898859 O\n0.119248 0.887960 0.195639 O\n0.119248 0.612040 0.695639 O\n0.749788 0.168007 0.096233 O\n0.119122 0.262979 0.700906 O\n0.250213 0.668007 0.403766 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Mg-O-P-V",
"density": 3.325112542844914,
"density_atomic": 0.08839335815354535,
"volume": 497.77495638947187,
"volume_molar": 6.812888304955138,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.6753580681818185,
"spacegroup": 14
},
{
"id": "jvasp-50452",
"created_at": "2022-09-04T14:37:16.136776Z",
"updated_at": "2022-09-04T14:37:16.136802Z",
"structure_string": "Rb8 Mg4 O8\n1.0\n5.533071 0.000000 0.000000\n-0.000000 6.289143 0.000000\n0.000000 0.000000 10.985222\nRb Mg O\n8 4 8\ndirect\n0.499850 0.637175 0.155026 Rb\n0.999849 0.362824 0.155026 Rb\n0.999849 0.862824 0.344974 Rb\n0.499850 0.137175 0.344974 Rb\n0.500150 0.862824 0.655026 Rb\n0.000150 0.137175 0.655026 Rb\n0.000150 0.637175 0.844974 Rb\n0.500150 0.362824 0.844974 Rb\n0.750000 0.499964 0.500000 Mg\n0.250000 0.500035 0.500000 Mg\n0.250000 0.000035 0.000000 Mg\n0.750000 0.999964 0.000000 Mg\n0.000030 0.829299 0.091178 O\n0.500030 0.170700 0.091178 O\n0.500030 0.670700 0.408822 O\n0.000030 0.329299 0.408822 O\n-0.000030 0.670700 0.591178 O\n0.499970 0.329299 0.591178 O\n0.499970 0.829299 0.908822 O\n-0.000030 0.170700 0.908822 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-O-Rb",
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"density_atomic": 0.052319483134811655,
"volume": 382.2667733254548,
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"formula_full": "Rb8 Mg4 O8",
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"spacegroup": 72
},
{
"id": "jvasp-121225",
"created_at": "2022-09-04T14:38:55.386928Z",
"updated_at": "2022-09-04T14:38:55.386947Z",
"structure_string": "Rb1 Mg1 O1\n1.0\n4.684472 0.000000 -0.000000\n-2.342236 4.056872 0.000000\n0.000000 0.000000 3.605413\nRb Mg O\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Rb\n0.000000 0.000000 0.000000 Mg\n0.333332 0.666666 0.000000 O\n",
"nsites": 3,
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"volume": 68.51836214341975,
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"formula_full": "Rb1 Mg1 O1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-121226",
"created_at": "2022-09-04T14:38:55.448120Z",
"updated_at": "2022-09-04T14:38:55.448153Z",
"structure_string": "Rb1 Mg1 O1\n1.0\n4.008860 -0.000000 0.000000\n-0.000000 4.008860 -0.000000\n0.000000 -0.000000 8.001736\nRb Mg O\n1 1 1\ndirect\n0.000000 0.000000 0.067614 Rb\n0.000000 0.000000 0.552861 Mg\n0.000000 0.000000 0.776184 O\n",
"nsites": 3,
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"elements": [
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"formula_full": "Rb1 Mg1 O1",
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},
{
"id": "jvasp-121224",
"created_at": "2022-09-04T14:38:55.203781Z",
"updated_at": "2022-09-04T14:38:55.203816Z",
"structure_string": "Rb1 Mg1 O1\n1.0\n3.158549 0.950608 0.000000\n-0.466192 7.094712 0.000000\n0.000000 0.000000 3.978169\nRb Mg O\n1 1 1\ndirect\n0.449254 0.380017 0.000000 Rb\n-0.330110 -0.073156 0.000000 Mg\n0.101871 0.067176 0.000000 O\n",
"nsites": 3,
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"elements": [
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],
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"formula_full": "Rb1 Mg1 O1",
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},
{
"id": "jvasp-12050",
"created_at": "2022-09-04T14:36:13.136673Z",
"updated_at": "2022-09-04T14:36:13.136701Z",
"structure_string": "Mg1 Re2 O8\n1.0\n5.804737 -0.000253 0.000101\n-2.902587 5.026799 -0.000005\n0.000150 0.000011 6.081865\nMg Re O\n1 2 8\ndirect\n0.999983 0.000001 -0.000001 Mg\n0.333296 0.666643 0.288258 Re\n0.666668 0.333357 0.711742 Re\n0.168119 0.831245 0.193433 O\n0.168671 0.336766 0.193592 O\n0.333265 0.666715 0.574345 O\n0.336811 0.168181 0.806458 O\n0.663154 0.831820 0.193541 O\n0.666699 0.333286 0.425656 O\n0.831292 0.663234 0.806407 O\n0.831845 0.168757 0.806566 O\n",
"nsites": 11,
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],
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"density": 4.9098927049433385,
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"volume": 177.45976954293155,
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"formula_full": "Mg1 Re2 O8",
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},
{
"id": "jvasp-106229",
"created_at": "2022-09-04T14:36:58.421015Z",
"updated_at": "2022-09-04T14:36:58.421052Z",
"structure_string": "Mg1 Re1 O4\n1.0\n4.663509 0.000724 0.000000\n-0.142898 4.661319 0.000000\n0.000000 0.000000 3.089773\nMg Re O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Re\n0.215678 0.215678 0.500000 O\n0.689808 0.310192 0.000000 O\n0.310192 0.689808 0.000000 O\n0.784322 0.784321 0.500000 O\n",
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],
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"density": 6.786664016414716,
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"volume": 67.16612371766547,
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"formula_full": "Mg1 Re1 O4",
"formula_reduced": "MgReO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.556198508333334,
"spacegroup": 65
},
{
"id": "jvasp-21719",
"created_at": "2022-09-04T14:38:34.004320Z",
"updated_at": "2022-09-04T14:38:34.004344Z",
"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n4.867145 -0.000000 -2.799408\n-1.610119 4.593106 -2.799408\n-0.009283 -0.013091 5.614655\nSr Mg Re O\n2 1 1 6\ndirect\n0.250001 0.750001 0.500001 Sr\n0.750001 0.250000 0.500001 Sr\n0.500001 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Re\n0.756609 0.756609 0.000000 O\n0.243392 0.756609 0.000000 O\n0.756609 0.243392 0.000000 O\n0.243392 0.243392 0.000000 O\n0.243398 0.243398 0.486796 O\n0.756604 0.756603 0.513206 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07989732481809178,
"volume": 125.16063613854091,
"volume_molar": 7.537349684374362,
"formula_full": "Sr2 Mg1 Re1 O6",
"formula_reduced": "Sr2MgReO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.055048067,
"spacegroup": 225
}
]
}