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{
"id": "mp-985593",
"created_at": "2022-09-04T14:42:12.566730Z",
"structure_string": "Na2 Ag2 C4 O8\n1.0\n5.172391 0.000000 0.000000\n0.000000 3.633775 0.000000\n0.000000 0.582484 10.907747\nNa Ag C O\n2 2 4 8\ndirect\n0.431716 0.304398 0.899064 Na\n0.931716 0.695602 0.100936 Na\n0.551094 0.603591 0.580329 Ag\n0.051094 0.396409 0.419671 Ag\n0.553845 0.929846 0.305731 C\n0.053845 0.070154 0.694269 C\n0.452010 0.140845 0.185967 C\n0.952010 0.859155 0.814033 C\n0.104311 0.842254 0.905537 O\n0.604311 0.157746 0.094463 O\n0.921892 0.043890 0.596426 O\n0.421892 0.956110 0.403574 O\n0.258878 0.255495 0.704578 O\n0.758878 0.744505 0.295422 O\n0.726253 0.726821 0.811048 O\n0.226253 0.273179 0.188952 O\n",
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{
"id": "mp-985594",
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"structure_string": "Na2 Ag2 C4 O8\n1.0\n5.316125 0.000000 0.000000\n0.000000 3.555514 0.000000\n0.000000 1.192261 11.031423\nNa Ag C O\n2 2 4 8\ndirect\n0.810203 0.686940 0.854395 Na\n0.189797 0.686940 0.354395 Na\n0.676714 0.297744 0.157142 Ag\n0.323286 0.297744 0.657142 Ag\n0.710725 0.114022 0.438717 C\n0.289275 0.114022 0.938717 C\n0.816944 0.895157 0.558813 C\n0.183056 0.895157 0.058813 C\n0.976053 0.725192 0.048337 O\n0.023947 0.725192 0.548337 O\n0.513916 0.230414 0.937956 O\n0.486084 0.230414 0.437956 O\n0.310115 0.898767 0.155639 O\n0.689885 0.898767 0.655639 O\n0.137694 0.151714 0.848991 O\n0.862306 0.151714 0.348991 O\n",
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"formula_full": "Na2 Ag2 C4 O8",
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"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:37:21.333000Z",
"spacegroup": 7
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{
"id": "mp-985595",
"created_at": "2022-09-04T14:41:09.664056Z",
"structure_string": "Zn24 H4 O24\n1.0\n6.658658 0.000262 0.002418\n0.000227 5.770604 0.003708\n0.014777 0.026128 41.603443\nZn H O\n24 4 24\ndirect\n0.001482 0.333071 0.142634 Zn\n0.501501 0.333026 0.142628 Zn\n0.251480 0.833297 0.142432 Zn\n0.751462 0.833308 0.142429 Zn\n0.251358 0.166544 0.206566 Zn\n0.751502 0.166531 0.206566 Zn\n0.001473 0.666629 0.206534 Zn\n0.501482 0.666764 0.206565 Zn\n0.001386 0.333142 0.269879 Zn\n0.501372 0.332523 0.269661 Zn\n0.250858 0.833266 0.269608 Zn\n0.751819 0.833273 0.269610 Zn\n0.250848 0.163824 0.332689 Zn\n0.750181 0.163808 0.332691 Zn\n0.000524 0.665109 0.332779 Zn\n0.500536 0.664934 0.331810 Zn\n0.000143 0.330288 0.394229 Zn\n0.500143 0.338134 0.394949 Zn\n0.253805 0.828834 0.395427 Zn\n0.746538 0.828796 0.395434 Zn\n0.254298 0.163468 0.452465 Zn\n0.745767 0.163471 0.452471 Zn\n0.000065 0.663746 0.452905 Zn\n0.500010 0.666612 0.462168 Zn\n0.251428 0.169006 0.099626 H\n0.751703 0.169004 0.099618 H\n0.001572 0.664338 0.099614 H\n0.501537 0.664369 0.099610 H\n0.251549 0.167338 0.123371 O\n0.751646 0.167333 0.123368 O\n0.001564 0.665921 0.123357 O\n0.501556 0.665924 0.123355 O\n0.001524 0.333529 0.189570 O\n0.501532 0.333536 0.189580 O\n0.251553 0.833618 0.189436 O\n0.751567 0.833620 0.189433 O\n0.251152 0.166594 0.254432 O\n0.751810 0.166589 0.254432 O\n0.501447 0.666370 0.254471 O\n0.001441 0.665868 0.254393 O\n0.000590 0.331620 0.318667 O\n0.500601 0.330352 0.318322 O\n0.249603 0.831846 0.318231 O\n0.751608 0.831847 0.318231 O\n0.251556 0.163917 0.382301 O\n0.748872 0.163898 0.382305 O\n0.000238 0.665500 0.382397 O\n0.500244 0.666299 0.380778 O\n0.000050 0.328042 0.446073 O\n0.500051 0.341144 0.446033 O\n0.253409 0.828048 0.446588 O\n0.746733 0.828045 0.446595 O\n",
"nsites": 52,
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"elements": [
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"H",
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"chemical_system": "H-O-Zn",
"density": 2.03370426119765,
"density_atomic": 0.03252867103702712,
"volume": 1598.5897468977082,
"volume_molar": 18.513331679443795,
"formula_full": "Zn24 H4 O24",
"formula_reduced": "Zn6HO6",
"formula_anonymous": "AB6C6",
"energy": -244.64059522,
"energy_per_atom": -4.704626831153846,
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"updated_at": "2021-11-28T01:35:11.975000Z",
"spacegroup": 6
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{
"id": "mp-9856",
"created_at": "2022-09-04T14:46:22.534684Z",
"structure_string": "Cs4 Zr2 Se6\n1.0\n4.816791 -6.729823 0.000000\n4.816791 6.729823 0.000000\n0.000000 0.000000 7.220510\nCs Zr Se\n4 2 6\ndirect\n0.506534 0.818757 0.250000 Cs\n0.493466 0.181243 0.750000 Cs\n0.181243 0.493466 0.750000 Cs\n0.818757 0.506534 0.250000 Cs\n0.081828 0.081828 0.250000 Zr\n0.918172 0.918172 0.750000 Zr\n0.658489 0.658489 0.750000 Se\n0.341511 0.341511 0.250000 Se\n0.864680 0.135320 0.500000 Se\n0.864680 0.135320 0.000000 Se\n0.135320 0.864680 0.500000 Se\n0.135320 0.864680 0.000000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Zr",
"Se"
],
"chemical_system": "Cs-Se-Zr",
"density": 4.213509743495319,
"density_atomic": 0.025634327694467735,
"volume": 468.1222828632941,
"volume_molar": 23.49248566912744,
"formula_full": "Cs4 Zr2 Se6",
"formula_reduced": "Cs2ZrSe3",
"formula_anonymous": "AB2C3",
"energy": -61.04154137,
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"spacegroup": 63
},
{
"id": "mp-985605",
"created_at": "2022-09-04T14:46:36.472400Z",
"structure_string": "Cs3 Ni1\n1.0\n-3.218144 3.218144 6.056173\n3.218144 -3.218144 6.056173\n3.218144 3.218144 -6.056173\nCs Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.0275080737565454,
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"volume": 250.8818309578818,
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"formula_full": "Cs3 Ni1",
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"energy": -5.66243539,
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},
{
"id": "mp-985608",
"created_at": "2022-09-04T14:45:37.518669Z",
"structure_string": "Nd4 O10\n1.0\n2.825632 6.425172 0.000000\n-2.825632 6.425172 0.000000\n0.000000 2.407186 5.554179\nNd O\n4 10\ndirect\n0.680913 0.100408 0.057255 Nd\n0.899592 0.319087 0.442745 Nd\n0.319087 0.899592 0.942745 Nd\n0.100408 0.680913 0.557255 Nd\n0.384006 0.992558 0.274905 O\n0.007442 0.615994 0.225095 O\n0.615994 0.007442 0.725095 O\n0.992558 0.384006 0.774905 O\n0.944818 0.055182 0.250000 O\n0.055182 0.944818 0.750000 O\n0.476236 0.720208 0.320254 O\n0.279792 0.523764 0.179746 O\n0.523764 0.279792 0.679746 O\n0.720208 0.476236 0.820254 O\n",
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"elements": [
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"density": 6.0679775628207775,
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"volume": 201.67414578091999,
"volume_molar": 8.675072096753288,
"formula_full": "Nd4 O10",
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"energy": -106.07268424,
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"spacegroup": 15
},
{
"id": "mp-985610",
"created_at": "2022-09-04T14:42:59.791224Z",
"structure_string": "Na2 Ag2 C4 O8\n1.0\n3.552079 0.000000 0.000000\n0.151761 5.311239 0.000000\n1.031761 0.287790 11.026880\nNa Ag C O\n2 2 4 8\ndirect\n0.282059 0.436972 0.144024 Na\n0.717941 0.563028 0.855976 Na\n0.659562 0.930581 0.337168 Ag\n0.340438 0.069419 0.662832 Ag\n0.107104 0.439925 0.442164 C\n0.892896 0.560075 0.557836 C\n0.882237 0.953056 0.059703 C\n0.117763 0.046944 0.940297 C\n0.169686 0.888398 0.855772 O\n0.830314 0.111602 0.144228 O\n0.236022 0.269392 0.936777 O\n0.763978 0.730608 0.063223 O\n0.910335 0.445273 0.659432 O\n0.089665 0.554727 0.340568 O\n0.713268 0.766023 0.541531 O\n0.286732 0.233977 0.458469 O\n",
"nsites": 16,
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"elements": [
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"density": 3.494202342289477,
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"volume": 208.03246215575786,
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"formula_full": "Na2 Ag2 C4 O8",
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"spacegroup": 2
},
{
"id": "mp-985626",
"created_at": "2022-09-04T14:43:17.162366Z",
"structure_string": "Na3 Mn2 Sb1 O6\n1.0\n-2.784527 -4.809629 0.004464\n-1.873316 0.000012 5.475230\n-2.784594 4.809668 0.004463\nNa Mn Sb O\n3 2 1 6\ndirect\n0.500009 0.500000 0.500000 Na\n0.828646 0.500004 0.171352 Na\n0.171356 0.499998 0.828651 Na\n0.333750 0.999979 0.666240 Mn\n0.666238 0.000014 0.333778 Mn\n0.000006 0.000006 0.000005 Sb\n0.235786 0.205527 0.235765 O\n0.764227 0.794471 0.764202 O\n0.375412 0.790795 0.069192 O\n0.069160 0.790786 0.375390 O\n0.930806 0.209212 0.624586 O\n0.624603 0.209208 0.930838 O\n",
"nsites": 12,
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],
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"density": 4.493033589509303,
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"volume": 146.57642015737525,
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"formula_full": "Na3 Mn2 Sb1 O6",
"formula_reduced": "Na3Mn2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -80.5443159,
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"updated_at": "2021-11-28T01:36:06.382000Z",
"spacegroup": 12
},
{
"id": "mp-985637",
"created_at": "2022-09-04T14:41:37.222377Z",
"structure_string": "Li8 Si16 O28\n1.0\n-5.092556 5.092556 6.382436\n5.092556 -5.092556 6.382436\n5.092556 5.092556 -6.382436\nLi Si O\n8 16 28\ndirect\n0.517459 0.329379 0.492489 Li\n0.774970 0.767459 0.688079 Li\n0.079379 0.086890 0.311921 Li\n0.836890 0.024970 0.507511 Li\n0.336890 0.829379 0.811921 Li\n0.017459 0.524970 0.188079 Li\n0.274970 0.586890 0.007511 Li\n0.579379 0.267459 0.992489 Li\n0.384482 0.397394 0.779375 Si\n0.355107 0.634482 0.487089 Si\n0.147394 0.868018 0.512911 Si\n0.618018 0.605107 0.220625 Si\n0.118018 0.897394 0.012911 Si\n0.884482 0.105107 0.987089 Si\n0.855107 0.368018 0.720625 Si\n0.647394 0.134482 0.279375 Si\n0.036222 0.355302 0.556629 Si\n0.229594 0.286222 0.180920 Si\n0.105302 0.048673 0.819080 Si\n0.798673 0.479594 0.443371 Si\n0.298673 0.855302 0.319080 Si\n0.536222 0.979594 0.680920 Si\n0.729594 0.548673 0.943371 Si\n0.605302 0.786222 0.056629 Si\n0.204704 0.331896 0.564594 O\n0.390110 0.454704 0.372808 O\n0.081896 0.017303 0.627192 O\n0.767303 0.640110 0.435406 O\n0.267303 0.831896 0.127192 O\n0.704704 0.140110 0.872808 O\n0.890110 0.517303 0.935406 O\n0.581896 0.954704 0.064594 O\n0.547280 0.419072 0.738521 O\n0.558759 0.797280 0.628207 O\n0.169072 0.930551 0.371793 O\n0.680551 0.808759 0.261479 O\n0.180551 0.919072 0.871793 O\n0.047280 0.308759 0.128207 O\n0.058759 0.430551 0.761479 O\n0.669072 0.297280 0.238521 O\n0.420204 0.623301 0.897416 O\n0.272788 0.670204 0.296903 O\n0.373301 0.975885 0.703097 O\n0.725885 0.522788 0.102584 O\n0.225885 0.123301 0.203097 O\n0.920204 0.022788 0.796903 O\n0.772788 0.475885 0.602584 O\n0.873301 0.170204 0.397416 O\n0.990265 0.490265 0.500000 O\n0.240265 0.240265 0.000000 O\n0.490265 0.990265 0.500000 O\n0.740265 0.740265 0.000000 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.389840175548174,
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"volume": 662.0916132969492,
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"formula_full": "Li8 Si16 O28",
"formula_reduced": "Li2Si4O7",
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"energy": -373.10173844,
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"spacegroup": 110
},
{
"id": "mp-985670",
"created_at": "2022-09-04T14:40:12.561771Z",
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"elements": [
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"H",
"C",
"N",
"O"
],
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"density_atomic": 0.09547721676092456,
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"volume_molar": 6.307411301147865,
"formula_full": "Sn4 H64 C16 N12 O48",
"formula_reduced": "SnH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
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"band_gap": 0.2623999999999999,
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"total_magnetization": 3.9390624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.737000Z",
"spacegroup": 19
},
{
"id": "mp-985697",
"created_at": "2022-09-04T14:46:23.265050Z",
"structure_string": "Ba3 Si6 N2 O12\n1.0\n3.797845 -6.578061 0.000000\n3.797845 6.578061 0.000000\n0.000000 0.000000 6.595881\nBa Si N O\n3 6 2 12\ndirect\n0.333333 0.666667 0.101743 Ba\n0.666667 0.333333 0.898257 Ba\n0.000000 0.000000 0.000000 Ba\n0.407595 0.236212 0.390355 Si\n0.763788 0.171382 0.390355 Si\n0.828618 0.592405 0.390355 Si\n0.592405 0.763788 0.609645 Si\n0.236212 0.828618 0.609645 Si\n0.171382 0.407595 0.609645 Si\n0.333333 0.666667 0.562733 N\n0.666667 0.333333 0.437267 N\n0.638263 0.702042 0.827641 O\n0.297958 0.936221 0.827641 O\n0.063779 0.361737 0.827641 O\n0.361737 0.297958 0.172359 O\n0.702042 0.063779 0.172359 O\n0.936221 0.638263 0.172359 O\n0.696282 0.014738 0.588633 O\n0.985262 0.681544 0.588633 O\n0.318456 0.303718 0.588633 O\n0.303718 0.985262 0.411367 O\n0.014738 0.318456 0.411367 O\n0.681544 0.696282 0.411367 O\n",
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"elements": [
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],
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},
{
"id": "mp-985699",
"created_at": "2022-09-04T14:45:58.762552Z",
"structure_string": "Cs1 V5 S8\n1.0\n1.682771 8.842113 0.000000\n-1.682771 8.842113 0.000000\n0.000000 2.087005 8.721658\nCs V S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 V\n0.351261 0.351261 0.993973 V\n0.294491 0.294491 0.331049 V\n0.705509 0.705509 0.668951 V\n0.648739 0.648739 0.006027 V\n0.427982 0.427982 0.167676 S\n0.911022 0.911022 0.830013 S\n0.829693 0.829693 0.491769 S\n0.760523 0.760523 0.150717 S\n0.239477 0.239477 0.849283 S\n0.170307 0.170307 0.508231 S\n0.088978 0.088978 0.169987 S\n0.572018 0.572018 0.832324 S\n",
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"density": 4.121112650710377,
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"volume": 259.54348288197235,
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"formula_full": "Cs1 V5 S8",
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"updated_at": "2021-11-28T01:37:19.603000Z",
"spacegroup": 12
}
]
}