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{
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{
"id": "mp-569521",
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"structure_string": "Ce2 Ni12 P7\n1.0\n4.534100 -7.853291 0.000000\n4.534100 7.853291 0.000000\n0.000000 0.000000 3.725662\nCe Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.381200 0.429349 0.500000 Ni\n0.148275 0.273525 0.000000 Ni\n0.125251 0.851725 0.000000 Ni\n0.726475 0.874749 0.000000 Ni\n0.881605 0.785598 0.500000 Ni\n0.903993 0.118395 0.500000 Ni\n0.048150 0.618800 0.500000 Ni\n0.940606 0.376466 0.000000 Ni\n0.214402 0.096007 0.500000 Ni\n0.570651 0.951850 0.500000 Ni\n0.623534 0.564141 0.000000 Ni\n0.435859 0.059394 0.000000 Ni\n0.599557 0.704724 0.500000 P\n0.105166 0.400443 0.500000 P\n0.890836 0.598660 0.000000 P\n0.295276 0.894834 0.500000 P\n0.000000 0.000000 0.000000 P\n0.707824 0.109164 0.000000 P\n0.401340 0.292176 0.000000 P\n",
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{
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"structure_string": "K6 Mn2 H10\n1.0\n-3.828834 3.828834 5.811462\n3.828834 -3.828834 5.811462\n3.828834 3.828834 -5.811462\nK Mn H\n6 2 10\ndirect\n0.186346 0.686346 0.872691 K\n0.813654 0.313654 0.127309 K\n0.686346 0.813654 0.500000 K\n0.313654 0.186346 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.469638 0.969638 0.754938 H\n0.214700 0.714700 0.245062 H\n0.969638 0.214700 0.500000 H\n0.714700 0.469638 0.500000 H\n0.530362 0.030362 0.245062 H\n0.785300 0.285300 0.754938 H\n0.030362 0.785300 0.500000 H\n0.285300 0.530362 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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"formula_full": "K6 Mn2 H10",
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"updated_at": "2021-11-28T01:37:48.344000Z",
"spacegroup": 140
},
{
"id": "mp-1216811",
"created_at": "2022-09-04T14:47:04.386377Z",
"structure_string": "Ti2 V2 Cu2 S8\n1.0\n-3.511193 3.524635 4.976527\n3.511193 -3.524635 4.976527\n3.511193 3.524635 -4.976527\nTi V Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.625841 0.875841 0.750000 Cu\n0.374159 0.124159 0.250000 Cu\n0.234787 0.743984 0.490803 S\n0.753181 0.743984 0.009197 S\n0.754567 0.741402 0.486835 S\n0.754567 0.267732 0.013165 S\n0.765213 0.256016 0.509197 S\n0.246819 0.256016 0.990803 S\n0.245433 0.258598 0.513165 S\n0.245433 0.732268 0.986835 S\n",
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"formula_full": "Ti2 V2 Cu2 S8",
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},
{
"id": "mp-859107",
"created_at": "2022-09-04T14:47:04.744923Z",
"structure_string": "Li8 Cr8 Si16 O48\n1.0\n5.213227 0.000000 0.000000\n-0.002347 8.798161 0.000000\n-0.008780 -0.027705 18.339590\nLi Cr Si O\n8 8 16 48\ndirect\n0.374073 0.014315 0.124376 Li\n0.874481 0.486240 0.123242 Li\n0.867897 0.339421 0.374489 Li\n0.874851 0.008447 0.376470 Li\n0.628828 0.504873 0.622761 Li\n0.631771 0.841730 0.622795 Li\n0.631529 0.342368 0.876948 Li\n0.129423 0.159128 0.877113 Li\n0.378427 0.653759 0.125331 Cr\n0.876424 0.847350 0.125135 Cr\n0.374641 0.152672 0.374796 Cr\n0.356430 0.509204 0.376120 Cr\n0.147213 0.013154 0.623191 Cr\n0.125249 0.652327 0.622688 Cr\n0.642850 0.995465 0.876537 Cr\n0.143724 0.503739 0.876123 Cr\n0.291636 0.340980 0.026754 Si\n0.791270 0.158973 0.026717 Si\n0.550504 0.342397 0.225876 Si\n0.057364 0.156677 0.227089 Si\n0.564736 0.842346 0.274664 Si\n0.059462 0.660216 0.272954 Si\n0.296838 0.838007 0.471853 Si\n0.797260 0.660199 0.473190 Si\n0.202108 0.337173 0.527389 Si\n0.702090 0.160038 0.526118 Si\n0.940372 0.346168 0.727718 Si\n0.445452 0.156426 0.730025 Si\n0.937358 0.841282 0.770979 Si\n0.432169 0.656638 0.770117 Si\n0.200787 0.835258 0.973000 Si\n0.700943 0.664213 0.972959 Si\n0.587381 0.294376 0.051707 O\n0.086057 0.206509 0.051773 O\n0.198632 0.827786 0.063096 O\n0.699441 0.671530 0.063153 O\n0.208360 0.494880 0.069112 O\n0.705978 0.005247 0.068650 O\n0.551196 0.831335 0.184571 O\n0.053543 0.669347 0.183607 O\n0.047533 0.990157 0.189520 O\n0.550201 0.510668 0.190999 O\n0.827785 0.272146 0.199511 O\n0.329074 0.227528 0.194027 O\n0.838626 0.773328 0.304677 O\n0.345445 0.718853 0.306221 O\n0.057515 0.494573 0.310310 O\n0.546086 0.009204 0.308263 O\n0.525139 0.343763 0.316938 O\n0.059533 0.157622 0.315557 O\n0.202604 0.991173 0.433120 O\n0.683771 0.514459 0.430670 O\n0.226122 0.337499 0.436598 O\n0.686284 0.155628 0.438045 O\n0.598497 0.801376 0.450751 O\n0.107838 0.690828 0.443937 O\n0.900507 0.301681 0.548969 O\n0.390652 0.190278 0.555918 O\n0.273189 0.839051 0.562563 O\n0.812398 0.655467 0.561264 O\n0.299178 0.490432 0.565808 O\n0.817574 0.015447 0.568740 O\n0.974593 0.842401 0.681852 O\n0.441973 0.661004 0.682791 O\n0.445860 0.994955 0.687030 O\n0.955110 0.509549 0.688602 O\n0.663965 0.274604 0.699533 O\n0.157804 0.217548 0.696971 O\n0.651288 0.780205 0.801374 O\n0.149031 0.718188 0.805178 O\n0.444969 0.495294 0.811321 O\n0.941503 0.004947 0.809846 O\n0.964223 0.353567 0.816111 O\n0.458599 0.145513 0.817883 O\n0.322314 0.981660 0.935336 O\n0.823089 0.517854 0.935346 O\n0.290266 0.350256 0.937660 O\n0.790897 0.148959 0.937504 O\n0.889604 0.812464 0.945977 O\n0.390609 0.687676 0.946095 O\n",
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],
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"formula_full": "Li8 Cr8 Si16 O48",
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},
{
"id": "mp-1199814",
"created_at": "2022-09-04T14:47:02.991655Z",
"structure_string": "Ni2 H96 C36 S12 N28 O12\n1.0\n-7.040245 -12.194063 0.000000\n7.040245 -12.194063 0.000000\n-0.000000 -8.129375 12.361180\nNi H C S N O\n2 96 36 12 28 12\ndirect\n0.249997 0.250000 0.250003 Ni\n0.749997 0.750000 0.750003 Ni\n0.418169 0.033709 0.179548 H\n0.033709 0.368574 0.179548 H\n0.368574 0.418169 0.179548 H\n0.918169 0.868574 0.679548 H\n0.868574 0.533709 0.679548 H\n0.533709 0.918169 0.679548 H\n0.581831 0.966291 0.820452 H\n0.966291 0.631426 0.820452 H\n0.631426 0.581831 0.820452 H\n0.081831 0.131426 0.320452 H\n0.131426 0.466291 0.320452 H\n0.466291 0.081831 0.320452 H\n0.381042 0.767961 0.357561 H\n0.767961 0.493436 0.357561 H\n0.493436 0.381042 0.357561 H\n0.881042 0.993436 0.857561 H\n0.993436 0.267961 0.857561 H\n0.267961 0.881042 0.857561 H\n0.618958 0.232039 0.642439 H\n0.232039 0.506564 0.642439 H\n0.506564 0.618958 0.642439 H\n0.118958 0.006564 0.142439 H\n0.006564 0.732039 0.142439 H\n0.732039 0.118958 0.142439 H\n0.522879 0.792998 0.199019 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"nsites": 186,
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{
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"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.41360908,
"energy_per_atom": -7.508616855833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.50560908,
"band_gap": 4.1327,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.312000Z",
"spacegroup": 2
}
]
}