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{
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{
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"formula_full": "Na8 As1 O3",
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{
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"structure_string": "Na4 Mn4 F12\n1.0\n5.619331 0.000000 0.000000\n0.000000 5.838772 0.000000\n0.000000 0.000000 8.123767\nNa Mn F\n4 4 12\ndirect\n0.484419 0.943131 0.250000 Na\n0.984419 0.556869 0.750000 Na\n0.015581 0.443131 0.250000 Na\n0.515581 0.056869 0.750000 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.618838 0.553684 0.250000 F\n0.118838 0.946316 0.750000 F\n0.881162 0.053684 0.250000 F\n0.381162 0.446316 0.750000 F\n0.808382 0.304145 0.937111 F\n0.308382 0.195855 0.062889 F\n0.691618 0.804145 0.562889 F\n0.191618 0.695855 0.437111 F\n0.808382 0.304145 0.562889 F\n0.308382 0.195855 0.437111 F\n0.691618 0.804145 0.937111 F\n0.191618 0.695855 0.062889 F\n",
"nsites": 20,
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"elements": [
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"density": 3.3622620974521995,
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"formula_full": "Na4 Mn4 F12",
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"spacegroup": 62
},
{
"id": "mp-570141",
"created_at": "2022-09-04T14:48:06.310711Z",
"structure_string": "Sm4 P6 Pt12\n1.0\n-2.063899 2.063899 23.046089\n2.063899 -2.063899 23.046089\n2.063899 2.063899 -23.046089\nSm P Pt\n4 6 12\ndirect\n0.049407 0.549407 0.500000 Sm\n0.299407 0.299407 0.000000 Sm\n0.450593 0.950593 0.500000 Sm\n0.700593 0.700593 0.000000 Sm\n0.825123 0.825123 0.000000 P\n0.750000 0.250000 0.500000 P\n0.575123 0.075123 0.500000 P\n0.924877 0.424877 0.500000 P\n0.000000 0.000000 0.000000 P\n0.174877 0.174877 0.000000 P\n0.897722 0.897722 0.000000 Pt\n0.399702 0.399702 0.000000 Pt\n0.647722 0.147722 0.500000 Pt\n0.102278 0.102278 0.000000 Pt\n0.149702 0.649702 0.500000 Pt\n0.774198 0.774198 0.000000 Pt\n0.225802 0.225802 0.000000 Pt\n0.852278 0.352278 0.500000 Pt\n0.975802 0.475802 0.500000 Pt\n0.600298 0.600298 0.000000 Pt\n0.350298 0.850298 0.500000 Pt\n0.524198 0.024198 0.500000 Pt\n",
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"formula_full": "Sm4 P6 Pt12",
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"formula_anonymous": "A2B3C6",
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},
{
"id": "mp-1400963",
"created_at": "2022-09-04T14:48:06.312941Z",
"structure_string": "Ti4 O8\n1.0\n-5.159472 5.159472 1.491932\n5.159472 -5.159472 1.491932\n5.159472 5.159472 -1.491932\nTi O\n4 8\ndirect\n0.643914 0.172562 0.816475 Ti\n0.172562 0.356086 0.528648 Ti\n0.827438 0.643914 0.471352 Ti\n0.356086 0.827438 0.183525 Ti\n0.835741 0.460325 0.296066 O\n0.460325 0.164259 0.624584 O\n0.539675 0.835741 0.375416 O\n0.164259 0.539675 0.703934 O\n0.156423 0.788831 0.945254 O\n0.788831 0.843577 0.632408 O\n0.843577 0.211169 0.054746 O\n0.211169 0.156423 0.367592 O\n",
"nsites": 12,
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"elements": [
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"volume": 158.8618223893442,
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"formula_full": "Ti4 O8",
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{
"id": "mp-1017202",
"created_at": "2022-09-04T14:48:06.315372Z",
"structure_string": "Rb1 Mg6 W1\n1.0\n3.220334 -5.577781 0.000000\n3.220334 5.577781 0.000000\n0.000000 0.000000 5.117842\nRb Mg W\n1 6 1\ndirect\n0.333333 0.666667 0.500000 Rb\n0.814687 0.629373 0.500000 Mg\n0.370627 0.185313 0.500000 Mg\n0.814687 0.185313 0.500000 Mg\n0.156812 0.313624 0.000000 Mg\n0.686376 0.843188 0.000000 Mg\n0.156812 0.843188 0.000000 Mg\n0.666667 0.333333 0.000000 W\n",
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],
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"density_atomic": 0.0435121698806987,
"volume": 183.85660889664507,
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"formula_full": "Rb1 Mg6 W1",
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"spacegroup": 187
},
{
"id": "mp-1205629",
"created_at": "2022-09-04T14:48:06.317335Z",
"structure_string": "Cs3 Fe1 F6\n1.0\n0.000000 4.804693 4.804693\n4.804693 0.000000 4.804693\n4.804693 4.804693 0.000000\nCs Fe F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Fe\n0.794769 0.205231 0.205231 F\n0.205231 0.794769 0.794769 F\n0.205231 0.794769 0.205231 F\n0.794769 0.205231 0.794769 F\n0.205231 0.205231 0.794769 F\n0.794769 0.794769 0.205231 F\n",
"nsites": 10,
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"density": 4.25590761188421,
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"volume": 221.83339482509083,
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{
"id": "mp-1245091",
"created_at": "2022-09-04T14:48:06.318298Z",
"structure_string": "Cr32 O48\n1.0\n10.186982 -0.277377 0.314436\n-0.267870 9.946666 0.378873\n0.305673 0.387382 9.529551\nCr O\n32 48\ndirect\n0.446534 0.299869 0.452511 Cr\n0.674265 0.285463 0.258574 Cr\n0.504223 0.513186 0.005781 Cr\n0.151352 0.489573 0.602312 Cr\n0.864535 0.139878 0.414630 Cr\n0.999242 0.852750 0.865062 Cr\n0.594413 0.965911 0.478898 Cr\n0.606552 0.735663 0.702285 Cr\n0.284494 0.315578 0.756490 Cr\n0.603061 0.604753 0.320806 Cr\n0.809550 0.624949 0.017426 Cr\n0.193700 0.862731 0.631869 Cr\n0.337593 0.936877 0.274385 Cr\n0.411436 0.857631 0.945779 Cr\n0.919032 0.068009 0.133656 Cr\n0.433251 0.231593 0.041482 Cr\n0.932882 0.750112 0.287113 Cr\n0.535823 0.442732 0.705583 Cr\n0.033284 0.148821 0.745451 Cr\n0.395668 0.650675 0.493566 Cr\n0.037350 0.371263 0.928549 Cr\n0.874985 0.928882 0.596220 Cr\n0.573360 0.125869 0.755533 Cr\n0.717803 0.923568 0.918419 Cr\n0.222294 0.041273 0.999658 Cr\n0.167248 0.138444 0.488817 Cr\n0.892739 0.503473 0.461506 Cr\n0.628903 0.998524 0.175228 Cr\n0.174795 0.669628 0.016548 Cr\n0.264754 0.482275 0.230576 Cr\n0.021389 0.333439 0.229460 Cr\n0.765450 0.293707 0.917923 Cr\n0.176101 0.467697 0.799253 O\n0.645445 0.600673 0.118949 O\n0.677203 0.110290 0.921921 O\n0.867958 0.480420 0.947300 O\n0.593952 0.414208 0.373190 O\n0.857891 0.337634 0.355646 O\n0.604760 0.576031 0.822743 O\n0.125494 0.467837 0.095617 O\n0.968232 0.502692 0.620282 O\n0.963775 0.700060 0.094960 O\n0.396962 0.593703 0.318496 O\n0.461164 0.830624 0.400432 O\n0.427961 0.372383 0.877551 O\n0.237792 0.679784 0.575438 O\n0.924662 0.285079 0.801244 O\n0.984819 0.104130 0.556387 O\n0.148020 0.286235 0.623521 O\n0.401459 0.391803 0.152840 O\n0.274805 0.866451 0.105950 O\n0.196431 0.828283 0.848745 O\n0.043372 0.978015 0.022387 O\n0.760736 0.117536 0.253322 O\n0.717775 0.820549 0.565531 O\n0.527435 0.153932 0.346575 O\n0.413969 0.080217 0.911162 O\n0.914072 0.261870 0.071169 O\n0.160132 0.213475 0.900770 O\n0.793961 0.924995 0.098216 O\n0.438802 0.210739 0.630825 O\n0.010475 0.811376 0.662579 O\n0.813368 0.757893 0.878238 O\n0.556810 0.902020 0.780544 O\n0.559087 0.867574 0.053382 O\n0.035240 0.627803 0.364839 O\n0.789446 0.627344 0.343624 O\n0.360802 0.448164 0.579592 O\n0.310206 0.110513 0.161943 O\n0.562467 0.607800 0.551897 O\n0.726320 0.079900 0.565711 O\n0.186433 0.046084 0.675420 O\n0.374903 0.655134 0.982472 O\n0.614808 0.320825 0.064006 O\n0.914928 0.900337 0.377031 O\n0.022462 0.146239 0.281695 O\n0.887686 0.990977 0.793598 O\n0.230153 0.964114 0.435511 O\n0.658645 0.312031 0.747564 O\n0.168489 0.355285 0.355994 O\n",
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"elements": [
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"volume": 962.3721655005917,
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"formula_full": "Cr32 O48",
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"energy": -698.85250478,
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"spacegroup": 1
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{
"id": "mp-1228869",
"created_at": "2022-09-04T14:48:06.318933Z",
"structure_string": "Ba10 Bi2 Pb8 O30\n1.0\n3.072617 21.922340 0.000000\n-3.072617 21.922340 0.000000\n0.000000 0.880625 6.158883\nBa Bi Pb O\n10 2 8 30\ndirect\n0.351279 0.351279 0.145000 Ba\n0.549628 0.549628 0.943498 Ba\n0.950333 0.950333 0.543003 Ba\n0.750063 0.750063 0.748325 Ba\n0.148754 0.148754 0.349593 Ba\n0.450372 0.450372 0.056502 Ba\n0.648721 0.648721 0.855000 Ba\n0.049667 0.049667 0.456997 Ba\n0.851246 0.851246 0.650407 Ba\n0.249937 0.249937 0.251675 Ba\n0.300022 0.300022 0.698828 Bi\n0.699978 0.699978 0.301172 Bi\n0.099642 0.099642 0.902179 Pb\n0.500000 0.500000 0.500000 Pb\n0.900358 0.900358 0.097821 Pb\n0.400559 0.400559 0.600972 Pb\n0.800363 0.800363 0.200388 Pb\n0.199637 0.199637 0.799612 Pb\n0.599441 0.599441 0.399028 Pb\n0.000000 0.000000 0.000000 Pb\n0.142274 0.641900 0.857329 O\n0.344032 0.843594 0.656148 O\n0.742145 0.242240 0.257942 O\n0.540116 0.044403 0.460501 O\n0.942236 0.445908 0.059735 O\n0.156406 0.655968 0.343852 O\n0.358100 0.857726 0.142671 O\n0.757760 0.257855 0.742058 O\n0.554092 0.057764 0.940265 O\n0.955597 0.459884 0.539499 O\n0.641900 0.142274 0.857329 O\n0.843594 0.344032 0.656148 O\n0.242240 0.742145 0.257942 O\n0.044403 0.540116 0.460501 O\n0.445908 0.942236 0.059735 O\n0.655968 0.156406 0.343852 O\n0.857726 0.358100 0.142671 O\n0.257855 0.757760 0.742058 O\n0.057764 0.554092 0.940265 O\n0.459884 0.955597 0.539499 O\n0.349177 0.349177 0.588609 O\n0.749752 0.749752 0.190447 O\n0.150297 0.150297 0.786986 O\n0.549884 0.549884 0.379445 O\n0.949998 0.949998 0.980152 O\n0.250248 0.250248 0.809553 O\n0.650823 0.650823 0.411391 O\n0.050002 0.050002 0.019848 O\n0.450116 0.450116 0.620555 O\n0.849703 0.849703 0.213014 O\n",
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{
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]
}