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{
"id": "mp-1040801",
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{
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{
"id": "mp-1034028",
"created_at": "2022-09-04T14:48:27.779057Z",
"structure_string": "K1 Li1 Mg14 O15\n1.0\n8.388085 0.000000 0.000000\n0.000000 8.799496 0.000000\n0.000000 0.000000 4.373761\nK Li Mg O\n1 1 14 15\ndirect\n0.062541 0.000000 0.000000 K\n0.505000 0.500000 0.000000 Li\n0.990125 0.500000 0.000000 Mg\n0.522196 0.000000 0.000000 Mg\n0.994385 0.254946 0.500000 Mg\n0.994385 0.745054 0.500000 Mg\n0.497412 0.252653 0.500000 Mg\n0.497412 0.747347 0.500000 Mg\n0.250668 0.000000 0.500000 Mg\n0.251386 0.500000 0.500000 Mg\n0.762442 0.000000 0.500000 Mg\n0.738405 0.500000 0.500000 Mg\n0.249952 0.282572 0.000000 Mg\n0.249952 0.717428 0.000000 Mg\n0.751489 0.250768 0.000000 Mg\n0.751489 0.749232 0.000000 Mg\n0.248611 0.500000 0.000000 O\n0.751345 0.000000 0.000000 O\n0.744622 0.500000 0.000000 O\n0.245354 0.238400 0.500000 O\n0.245354 0.761600 0.500000 O\n0.745169 0.248551 0.500000 O\n0.745169 0.751449 0.500000 O\n0.003108 0.000000 0.500000 O\n0.000070 0.500000 0.500000 O\n0.487762 0.000000 0.500000 O\n0.492451 0.500000 0.500000 O\n0.002840 0.271130 -0.000000 O\n0.002840 0.728870 -0.000000 O\n0.483031 0.226650 0.000000 O\n0.483031 0.773350 0.000000 O\n",
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"formula_full": "K1 Li1 Mg14 O15",
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{
"id": "mp-1077802",
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"structure_string": "U2 Ga2 Cu2\n1.0\n2.320140 -4.018600 0.000000\n2.320140 4.018600 0.000000\n0.000000 0.000000 5.660570\nU Ga Cu\n2 2 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
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{
"id": "mp-1188062",
"created_at": "2022-09-04T14:48:27.783863Z",
"structure_string": "Zr6 Sc2\n1.0\n3.247950 -5.625615 0.000000\n3.247950 5.625615 0.000000\n0.000000 0.000000 5.166337\nZr Sc\n6 2\ndirect\n0.167391 0.832609 0.250000 Zr\n0.832609 0.665218 0.750000 Zr\n0.334782 0.167391 0.750000 Zr\n0.832609 0.167391 0.750000 Zr\n0.167391 0.334782 0.250000 Zr\n0.665218 0.832609 0.250000 Zr\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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{
"id": "mp-1093661",
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"structure_string": "Zr2 Cu1 Ir1\n1.0\n-5.038355 5.475947 7.671315\n5.038355 -5.475947 7.671315\n5.038355 5.475947 -7.671315\nZr Cu Ir\n2 1 1\ndirect\n0.000000 0.268567 0.268567 Zr\n0.000000 0.731433 0.731433 Zr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1214529",
"created_at": "2022-09-04T14:48:27.785326Z",
"structure_string": "Ba2 Gd2 Cu2 B2 O10\n1.0\n5.512761 0.000000 0.000000\n0.000000 5.512761 0.000000\n0.000000 0.000000 7.541521\nBa Gd Cu B O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.010835 Ba\n0.500000 0.500000 0.010835 Ba\n0.000000 0.000000 0.514720 Gd\n0.500000 0.500000 0.514720 Gd\n0.500000 0.000000 0.732850 Cu\n0.000000 0.500000 0.732850 Cu\n0.500000 0.000000 0.252268 B\n0.000000 0.500000 0.252268 B\n0.157476 0.657476 0.340005 O\n0.842524 0.342524 0.340005 O\n0.342524 0.157476 0.340005 O\n0.657476 0.842524 0.340005 O\n0.500000 0.000000 0.066993 O\n0.000000 0.500000 0.066993 O\n0.252657 0.752657 0.712662 O\n0.747343 0.247343 0.712662 O\n0.247343 0.252657 0.712662 O\n0.752657 0.747343 0.712662 O\n",
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"formula_full": "Ba2 Gd2 Cu2 B2 O10",
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{
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"structure_string": "Nb4 As4 O16\n1.0\n5.063086 0.000000 0.000000\n0.000000 5.577872 0.000000\n0.000000 0.000000 12.056355\nNb As O\n4 4 16\ndirect\n0.983871 0.112003 0.996225 Nb\n0.483871 0.387997 0.496225 Nb\n0.516129 0.612003 0.996225 Nb\n0.016129 0.887997 0.496225 Nb\n0.598052 0.060002 0.744670 As\n0.098052 0.439998 0.244670 As\n0.901948 0.560002 0.744670 As\n0.401948 0.939998 0.244670 As\n0.287164 0.080073 0.557337 O\n0.771614 0.126574 0.462727 O\n0.167285 0.149873 0.166031 O\n0.839476 0.160043 0.845122 O\n0.339476 0.339957 0.345122 O\n0.667285 0.350127 0.666031 O\n0.271614 0.373426 0.962727 O\n0.787164 0.419927 0.057337 O\n0.212836 0.580073 0.557337 O\n0.728386 0.626574 0.462727 O\n0.332715 0.649873 0.166031 O\n0.660524 0.660043 0.845122 O\n0.160524 0.839957 0.345122 O\n0.832715 0.850127 0.666031 O\n0.228386 0.873426 0.962727 O\n0.712836 0.919927 0.057337 O\n",
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{
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"created_at": "2022-09-04T14:48:27.790389Z",
"structure_string": "Cu8 P4 H4 O20\n1.0\n-0.006993 0.000000 5.945762\n8.121698 0.000000 -0.009723\n0.000000 8.518928 0.000000\nCu P H O\n8 4 4 20\ndirect\n0.251382 0.500167 0.002856 Cu\n0.751382 0.000167 0.497144 Cu\n0.748618 0.499833 0.997144 Cu\n0.248618 0.999833 0.502856 Cu\n0.988001 0.861517 0.874006 Cu\n0.488001 0.361517 0.625994 Cu\n0.011999 0.138483 0.125994 Cu\n0.511999 0.638483 0.374006 Cu\n0.494520 0.731513 0.751510 P\n0.994520 0.231513 0.748490 P\n0.505480 0.268487 0.248490 P\n0.005480 0.768487 0.251510 P\n0.010790 0.579887 0.793252 H\n0.510790 0.079887 0.706748 H\n0.989210 0.420113 0.206748 H\n0.489210 0.920113 0.293252 H\n0.499268 0.633123 0.910931 O\n0.999268 0.133123 0.589069 O\n0.500732 0.366877 0.089069 O\n0.000732 0.866877 0.410931 O\n0.292469 0.849542 0.747528 O\n0.792469 0.349542 0.752472 O\n0.707531 0.150458 0.252472 O\n0.207531 0.650458 0.247528 O\n0.471688 0.601860 0.616412 O\n0.971688 0.101860 0.883588 O\n0.528312 0.398140 0.383588 O\n0.028312 0.898140 0.116412 O\n0.003715 0.625353 0.900418 O\n0.503715 0.125353 0.599582 O\n0.996285 0.374647 0.099582 O\n0.496285 0.874647 0.400418 O\n0.715040 0.830733 0.732521 O\n0.215040 0.330733 0.767479 O\n0.284960 0.169267 0.267479 O\n0.784960 0.669267 0.232521 O\n",
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{
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"structure_string": "Li6 Mn4 P6 O24\n1.0\n4.380973 7.494935 0.000000\n-4.380973 7.494935 0.000000\n0.000000 5.093320 7.266920\nLi Mn P O\n6 4 6 24\ndirect\n0.890121 0.746254 0.697397 Li\n0.372933 0.628318 0.744661 Li\n0.035367 0.361499 0.169446 Li\n0.361499 0.035367 0.669446 Li\n0.628318 0.372933 0.244661 Li\n0.746254 0.890121 0.197397 Li\n0.359930 0.849408 0.352929 Mn\n0.652448 0.148615 0.642371 Mn\n0.849408 0.359930 0.852929 Mn\n0.148615 0.652448 0.142371 Mn\n0.951048 0.048216 0.267301 P\n0.533478 0.744281 0.953485 P\n0.475546 0.242746 0.032565 P\n0.744281 0.533478 0.453485 P\n0.242746 0.475546 0.532565 P\n0.048216 0.951048 0.767301 P\n0.043520 0.487198 0.675820 O\n0.044141 0.771683 0.945635 O\n0.901510 0.968852 0.706390 O\n0.386167 0.278918 0.575793 O\n0.591111 0.729657 0.411225 O\n0.623669 0.288415 0.042668 O\n0.278918 0.386167 0.075793 O\n0.527850 0.251881 0.835416 O\n0.551269 0.929770 0.792428 O\n0.288415 0.623669 0.542668 O\n0.381697 0.705933 0.943623 O\n0.491837 0.739311 0.141954 O\n0.251881 0.527850 0.335416 O\n0.123678 0.007728 0.308290 O\n0.968852 0.901510 0.206390 O\n0.729657 0.591111 0.911225 O\n0.007728 0.123678 0.808290 O\n0.248953 0.916046 0.625059 O\n0.916046 0.248953 0.125059 O\n0.929770 0.551269 0.292428 O\n0.705933 0.381697 0.443623 O\n0.739311 0.491837 0.641954 O\n0.771683 0.044141 0.445635 O\n0.487198 0.043520 0.175820 O\n",
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{
"id": "mp-569889",
"created_at": "2022-09-04T14:48:27.799378Z",
"structure_string": "Cs2 C6 Se6 N6\n1.0\n10.825943 4.248801 0.000000\n-10.825943 4.248801 0.000000\n0.000000 0.916126 5.712173\nCs C Se N\n2 6 6 6\ndirect\n0.775762 0.224238 0.750000 Cs\n0.224238 0.775762 0.250000 Cs\n0.357186 0.642814 0.750000 C\n0.102079 0.341187 0.182091 C\n0.642814 0.357186 0.250000 C\n0.897921 0.658813 0.817909 C\n0.658813 0.897921 0.317909 C\n0.341187 0.102079 0.682091 C\n0.442018 0.557982 0.750000 Se\n0.133577 0.253881 0.968051 Se\n0.866423 0.746119 0.031949 Se\n0.746119 0.866423 0.531949 Se\n0.557982 0.442018 0.250000 Se\n0.253881 0.133577 0.468051 Se\n0.397249 0.078069 0.813659 N\n0.602751 0.921931 0.186341 N\n0.302960 0.697040 0.750000 N\n0.078069 0.397249 0.313659 N\n0.697040 0.302960 0.250000 N\n0.921931 0.602751 0.686341 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cs",
"C",
"Se",
"N"
],
"chemical_system": "C-Cs-N-Se",
"density": 2.8303244471377873,
"density_atomic": 0.03805980169534554,
"volume": 525.4888125821702,
"volume_molar": 15.822837985875443,
"formula_full": "Cs2 C6 Se6 N6",
"formula_reduced": "CsC3(SeN)3",
"formula_anonymous": "AB3C3D3",
"energy": -130.00671949,
"energy_per_atom": -6.5003359745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.00871949,
"band_gap": 1.7791,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:13.201000Z",
"spacegroup": 15
},
{
"id": "mp-11301",
"created_at": "2022-09-04T14:48:27.801117Z",
"structure_string": "Ho1 Cd2\n1.0\n2.484401 -4.303108 0.000000\n2.484401 4.303108 0.000000\n0.000000 0.000000 3.439276\nHo Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ho",
"Cd"
],
"chemical_system": "Cd-Ho",
"density": 8.801097660200575,
"density_atomic": 0.04079625412150262,
"volume": 73.53616317481413,
"volume_molar": 14.761504186301973,
"formula_full": "Ho1 Cd2",
"formula_reduced": "HoCd2",
"formula_anonymous": "AB2",
"energy": -7.333992010000001,
"energy_per_atom": -2.4446640033333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.333992010000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0849386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:19.617000Z",
"spacegroup": 191
}
]
}